UCSF

ZINC03874496

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 21 No

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 4.54 6.79 -7.83 2 6 0 95 327.123 3
Hi High (pH 8-9.5) 4.54 7.79 -39.71 1 6 -1 98 326.115 3

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.99e-03 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks
Therapy anthelmintic SMDC Pharmakon
Indications anthelmintic (tapeworm) KeyOrganics Bioactives
therap anthelmintic, teniacide MicroSource Spectrum
Target STAT Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
STAT3-1-E Signal Transducer And Activator Of Transcription 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 250 0.44 Binding ≤ 10μM
Z100499-1-O SARS Coronavirus (cluster #1 Of 2), Other Other 100 0.47 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 8800 0.34 Functional ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6850 0.34 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.41 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 700 0.41 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 7200 0.34 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 700 0.41 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 400 0.43 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 400 0.43 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1400 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
STAT3_HUMAN P40763 Signal Transducer And Activator Of Transcription 3, Human 250 0.44 Binding ≤ 1μM
STAT3_HUMAN P40763 Signal Transducer And Activator Of Transcription 3, Human 250 0.44 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 10000 0.33 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 10000 0.33 Binding ≤ 10μM
Z103205 Z103205 A431 8800 0.34 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3000 0.37 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 700 0.41 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1400 0.39 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 7200 0.34 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 700 0.41 Functional ≤ 10μM
Z50380 Z50380 Mycobacterium Smegmatis 3310 0.37 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 400 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.56 0.62 Functional ≤ 10μM
Z100499 Z100499 SARS Coronavirus 100 0.47 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )