UCSF

ZINC00001021

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) 3.70 9.11 -6.44 0 2 0 26 212.248 4

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.98e-02 g/l DrugBank-approved
Mp [°C] 18 - 20 Acros Organics
Melting_Point 18-20? Alfa-Aesar
Melting_Point 18-20° Alfa-Aesar
BP [°C] 323 Acros Organics
Boiling_Point 323-324? Alfa-Aesar
Boiling_Point 323-324° Alfa-Aesar
UniProt Database Links ACMAT_VITLA ChEBI
Patent Database Links EP1504744; EP1529536; EP1533365; EP1666021; EP1669073; EP1679065; EP1731142; EP1741425; EP1743646; EP1876188; EP1886668; EP1913936; EP1935424; EP1949890; EP1982712; US2005069568; US2006148842; US2006228387; US2007178159; US2007184084; US2007189977; US2007 ChEBI
H phrase H302: Harmful if swallowed Acros Organics
P phrase P273: Avoid release to the environment Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
S phrase S25: Avoid contact with eyes. Acros Organics
Therapy scabicide SMDC Pharmakon
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRA-2-E Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.75 Binding ≤ 10μM
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
MDHC-2-E Malate Dehydrogenase Cytoplasmic (cluster #2 Of 2), Eukaryotic Eukaryotes 24 0.67 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CTRA_BOVIN P00766 Alpha-chymotrypsin, Bovin 19 0.68 Binding ≤ 1μM
MDHC_HUMAN P40925 Malate Dehydrogenase Cytoplasmic, Human 24 0.67 Binding ≤ 1μM
MDHM_PIG P00346 Malate Dehydrogenase Mitochondrial, Pig 7 0.71 Binding ≤ 1μM
CTRA_BOVIN P00766 Alpha-chymotrypsin, Bovin 19 0.68 Binding ≤ 10μM
LIPS_RAT P15304 Hormone-sensitive Lipase, Rat 1100 0.52 Binding ≤ 10μM
MDHC_HUMAN P40925 Malate Dehydrogenase Cytoplasmic, Human 24 0.67 Binding ≤ 10μM
MDHM_PIG P00346 Malate Dehydrogenase Mitochondrial, Pig 7 0.71 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Gluconeogenesis

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

No pre-computed analogs available. Try a structural similarity search.