UCSF

ZINC32136784

Substance Information

In ZINC since Heavy atoms Benign functionality
April 24th, 2009 16 No

CAS Number: 496-08-2

Download: MOL2 SDF SMILES Flexibase

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) 3.02 8.95 -15.11 0 2 0 6 292.52 5

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 912 0.53 Binding ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 380 0.56 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 280 0.57 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 250 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 912.010839 0.53 Binding ≤ 1μM
MGLL_HUMAN Q99685 Monoglyceride Lipase, Human 912.010839 0.53 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 380 0.56 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 250 0.58 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 280 0.57 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodeling of DAG and TAG
Arachidonate production from DAG
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis

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

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