UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.36 3.37 -29.26 0 2 0 23 101.149 1

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.71 -8.24 -464.02 4 15 -5 275 415.053 6

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Hi High (pH 8-9.5) -4.75 -2.12 -102.33 2 5 -2 106 165.17 4

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Hi High (pH 8-9.5) -4.75 -2.18 -104.91 2 5 -2 106 165.17 4

Analogs

19851552
19851552

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 1.33 -46.2 1 5 -1 89 154.101 1
Mid Mid (pH 6-8) 1.13 1.09 -36.85 1 5 -1 89 154.101 1
Mid Mid (pH 6-8) 1.13 0.31 -17.5 2 5 0 86 155.109 1

Analogs

4899557
4899557
4899760
4899760
13541443
13541443

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.96 3.59 -114.65 10 14 1 230 497.577 12
Hi High (pH 8-9.5) -4.96 3.26 -86.63 9 14 0 229 496.569 12
Hi High (pH 8-9.5) -5.01 3.26 -86.8 9 14 0 231 496.569 11

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 5), Eukaryotic Eukaryotes 1900 1.33 Binding ≤ 10μM
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic Eukaryotes 5813 1.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1900 1.33 Binding ≤ 10μM
TRPA1_RAT Q6RI86 Transient Receptor Potential Cation Channel Subfamily A Member 1, Rat 5813 1.22 Functional ≤ 10μM
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 1120 1.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 3.02 -27.34 1 1 1 14 100.166 2
Mid Mid (pH 6-8) 2.25 2.45 -1.96 0 1 0 12 99.158 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

3650383
3650383

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.18 2.53 -78.44 4 7 0 115 254.29 7
Mid Mid (pH 6-8) -4.18 3.04 -107.96 5 7 1 116 255.298 7

Analogs

13523524
13523524
13523529
13523529
13523533
13523533

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9R297-1-E Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.41 Binding ≤ 10μM
TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.40 Binding ≤ 10μM
Q9R297-1-E Thyrotropin-releasing Hormone Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Functional ≤ 10μM
TRFR-1-E Thyrotropin-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRFR_MOUSE P21761 Thyrotropin-releasing Hormone Receptor, Mouse 0.49 0.50 Binding ≤ 1μM
TRFR_RAT Q01717 Thyrotropin-releasing Hormone Receptor, Rat 20 0.41 Binding ≤ 1μM
TRFR_HUMAN P34981 Thyrotropin-releasing Hormone Receptor, Human 20 0.41 Binding ≤ 1μM
Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 10 0.43 Binding ≤ 1μM
TRFR_RAT Q01717 Thyrotropin-releasing Hormone Receptor, Rat 20 0.41 Binding ≤ 10μM
TRFR_HUMAN P34981 Thyrotropin-releasing Hormone Receptor, Human 20 0.41 Binding ≤ 10μM
TRFR_MOUSE P21761 Thyrotropin-releasing Hormone Receptor, Mouse 0.49 0.50 Binding ≤ 10μM
Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 10 0.43 Binding ≤ 10μM
TRFR_HUMAN P34981 Thyrotropin-releasing Hormone Receptor, Human 3 0.46 Functional ≤ 10μM
Q9R297_RAT Q9R297 Thyrotropin-releasing Hormone Receptor 2, Rat 3 0.46 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.03 0.18 -23.59 5 10 0 150 362.39 6
Mid Mid (pH 6-8) -2.03 0.01 -48.98 6 10 1 152 363.398 6
Mid Mid (pH 6-8) -1.91 -8.71 -54.13 6 10 1 160 363.398 6

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Hi High (pH 8-9.5) 9.83 27.1 -51.58 2 9 -1 137 743.04 41

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Hi High (pH 8-9.5) 9.65 24.57 -50.89 2 9 -1 137 690.964 39

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

21984495
21984495
22061272
22061272
22061274
22061274
23586802
23586802
23586806
23586806

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-2-A Carbonic Anhydrase (cluster #2 Of 2), Archaea Archaea 8900 0.32 Binding ≤ 10μM
CYNT-3-B Carbonic Anhydrase (cluster #3 Of 3), Bacterial Bacteria 474 0.40 Binding ≤ 10μM
P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 3020 0.35 Binding ≤ 10μM
Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 612 0.40 Binding ≤ 10μM
B5SU02-4-E Alpha Carbonic Anhydrase (cluster #4 Of 6), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
C0IX24-3-E Carbonic Anhydrase (cluster #3 Of 5), Eukaryotic Eukaryotes 367 0.41 Binding ≤ 10μM
CAH1-8-E Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH12-6-E Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
CAH13-3-E Carbonic Anhydrase XIII (cluster #3 Of 7), Eukaryotic Eukaryotes 47 0.47 Binding ≤ 10μM
CAH14-5-E Carbonic Anhydrase XIV (cluster #5 Of 8), Eukaryotic Eukaryotes 1460 0.37 Binding ≤ 10μM
CAH15-5-E Carbonic Anhydrase 15 (cluster #5 Of 6), Eukaryotic Eukaryotes 78 0.45 Binding ≤ 10μM
CAH2-10-E Carbonic Anhydrase II (cluster #10 Of 15), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH3-4-E Carbonic Anhydrase III (cluster #4 Of 6), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH4-7-E Carbonic Anhydrase IV (cluster #7 Of 16), Eukaryotic Eukaryotes 54 0.46 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH7-5-E Carbonic Anhydrase VII (cluster #5 Of 8), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
CAH9-7-E Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic Eukaryotes 58 0.46 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.42 Functional ≤ 10μM
CAH2-2-E Carbonic Anhydrase II (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.53 Functional ≤ 10μM
CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 2), Eukaryotic Eukaryotes 54 0.46 Functional ≤ 10μM
CAN-2-F Carbonic Anhydrase (cluster #2 Of 3), Fungal Fungi 110 0.44 Binding ≤ 10μM
Q3I4V7-4-F Carbonic Anhydrase 2 (cluster #4 Of 4), Fungal Fungi 370 0.41 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 1110 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 29.1 0.48 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 10 0.51 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 474 0.40 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 110 0.44 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 367 0.41 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 120 0.44 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 172 0.43 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.45 Binding ≤ 1μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 370 0.41 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 15 0.50 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.46 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 58 0.46 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 25.4 0.48 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 63 0.46 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 25.4 0.48 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 63 0.46 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 45 0.47 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.87 0.58 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 3.5 0.54 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 47 0.47 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 47 0.47 Binding ≤ 1μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 610 0.40 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 29.1 0.48 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 474 0.40 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1020 0.38 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 367 0.41 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 10 0.51 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 110 0.44 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 172 0.43 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.45 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 370 0.41 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 15 0.50 Binding ≤ 10μM
CAH2_RAT P27139 Carbonic Anhydrase II, Rat 1360 0.37 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 10μM
CAH3_RAT P14141 Carbonic Anhydrase III, Rat 1360 0.37 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.46 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4900 0.34 Binding ≤ 10μM
CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 1360 0.37 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 1590 0.37 Binding ≤ 10μM
CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 1360 0.37 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 25.4 0.48 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 63 0.46 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 25.4 0.48 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 63 0.46 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 1360 0.37 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.87 0.58 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 3.5 0.54 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 47 0.47 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 47 0.47 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 1460 0.37 Binding ≤ 10μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 3020 0.35 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 610 0.40 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 250 0.42 Functional ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.53 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.46 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.16 -1.52 -44.79 1 9 -1 113 338.358 3
Mid Mid (pH 6-8) 0.16 -2 -12.26 2 9 0 116 339.366 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.18 4.01 -48.87 0 4 -1 58 139.134 2
Mid Mid (pH 6-8) -1.18 4.53 -50.01 1 4 0 59 140.142 2

Analogs

4949559
4949559

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.96 8.88 -10.05 0 6 0 78 281.271 3
Mid Mid (pH 6-8) 3.20 6.72 -8.95 1 6 0 84 281.271 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.70 -0.69 -76.52 8 7 1 140 191.211 6
Hi High (pH 8-9.5) -3.70 -1.05 -46.42 6 7 -1 137 189.195 6
Hi High (pH 8-9.5) -3.70 -0.97 -54 7 7 0 138 190.203 6

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.16 2.54 -11.4 1 3 0 46 110.116 2
Mid Mid (pH 6-8) 0.16 3.02 -39.31 2 3 1 47 111.124 2
Mid Mid (pH 6-8) 0.17 2.93 -38.69 2 3 1 47 111.124 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.24 -0.76 -4.58 1 2 0 33 59.068 0

Analogs

12496167
12496167
25758733
25758733
62613203
62613203
62613207
62613207
62613214
62613214

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

8579422
8579422
9915770
9915770
9915771
9915771
13508244
13508244
13522679
13522679

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.07 -9.61 -14.04 6 7 0 138 210.182 6
Ref Reference (pH 7) -3.92 -9.66 -17.17 6 7 0 138 210.182 6
Hi High (pH 8-9.5) -3.92 -8.91 -59.59 5 7 -1 141 209.174 6

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 2170 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 2170 0.19 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.70 18.94 -122.76 4 8 0 140 562.67 8
Ref Reference (pH 7) 7.70 18.93 -122.4 4 8 0 140 562.67 8

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 4.87 -7.75 3 4 0 69 344.499 0
Mid Mid (pH 6-8) 3.51 4.83 -7.46 3 4 0 69 344.499 0

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 4.76 -7.83 3 4 0 69 344.499 0
Mid Mid (pH 6-8) 3.51 4.74 -7.01 3 4 0 69 344.499 0

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.51 4.76 -7.9 3 4 0 69 344.499 0
Mid Mid (pH 6-8) 3.51 4.77 -7.3 3 4 0 69 344.499 0

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.49 -3.71 -97.6 1 7 -2 110 180.123 0
Mid Mid (pH 6-8) 0.03 -2.56 -32.5 2 7 -1 107 181.131 0
Lo Low (pH 4.5-6) -0.43 -1.33 -10.96 3 7 0 104 182.139 0

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

8218947
8218947
8218951
8218951

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.28 17.05 -50.76 1 8 0 105 521.676 25

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

1531008
1531008

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.77 -5.54 -49.93 4 7 -1 138 193.131 5
Ref Reference (pH 7) -2.77 -5.47 -49.2 4 7 -1 138 193.131 5
Ref Reference (pH 7) -2.77 -4.49 -49.62 4 7 -1 138 193.131 5

Analogs

39945935
39945935
19721276
19721276
15657739
15657739

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 8.17 19.28 -125.84 4 8 0 140 566.702 8

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S6A11-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
S6A12-1-E Betaine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
S6A13-1-E GABA Transporter 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
SC6A1-2-E GABA Transporter 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 1.00 Binding ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 33 1.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 33 1.31 Binding ≤ 1μM
S6A12_RAT P48056 Betaine Transporter, Rat 2000 1.00 Binding ≤ 10μM
SC6A1_RAT P23978 GABA Transporter 1, Rat 2000 1.00 Binding ≤ 10μM
S6A13_RAT P31646 GABA Transporter 2, Rat 2000 1.00 Binding ≤ 10μM
S6A11_RAT P31647 GABA Transporter 3, Rat 2000 1.00 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 33 1.31 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Hi High (pH 8-9.5) 2.50 6.11 -84.93 6 7 2 107 475.637 8

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 9.66 -55.02 1 5 -1 94 349.447 12
Lo Low (pH 4.5-6) 2.68 7.83 -15.32 2 5 0 92 350.455 12
Lo Low (pH 4.5-6) 2.68 7.85 -13.45 2 5 0 92 350.455 12

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 9.89 -60.18 1 5 -1 94 349.447 12
Lo Low (pH 4.5-6) 2.68 7.9 -13.7 2 5 0 92 350.455 12
Lo Low (pH 4.5-6) 2.68 7.91 -16.4 2 5 0 92 350.455 12

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

44201275
44201275
33954689
33954689
3870265
3870265

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.04 4.56 -63.35 2 4 0 70 138.126 2
Hi High (pH 8-9.5) -0.04 4.11 -57.54 1 4 -1 69 137.118 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-6-O Trypanosoma Brucei Rhodesiense (cluster #6 Of 7), Other Other 3710 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 3710 0.40 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

12495403
12495403
8216889
8216889

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 650 0.41 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 501 0.42 Binding ≤ 10μM
ATP4A-2-E Potassium-transporting ATPase Alpha Chain 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.49 Functional ≤ 10μM
ATP4B-2-E Potassium-transporting ATPase Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.49 Functional ≤ 10μM
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_HUMAN P22303 Acetylcholinesterase, Human 650 0.41 Binding ≤ 1μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 501.187234 0.42 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 2300 0.38 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 501.187234 0.42 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 3400 0.36 Functional ≤ 10μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 40 0.49 Functional ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 40 0.49 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

13434879
13434879
13434881
13434881
13434883
13434883
13434884
13434884
8215662
8215662

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

8215662
8215662

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

13434879
13434879
13434881
13434881
13434883
13434883
13434884
13434884
8215662
8215662

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y11-1-E Purinergic Receptor P2Y11 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y11_HUMAN Q96G91 Purinergic Receptor P2Y11, Human 9000 0.24 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = hmdb
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'hmdb' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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