UCSF

ZINC26381525

Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 24 Yes

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) 5.16 10.18 -10.06 3 5 0 73 361.232 4
Lo Low (pH 4.5-6) 5.16 10.43 -30.5 4 5 1 74 362.24 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PLCB-1-E 1-acylglycerol-3-phosphate O-acyltransferase Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.30 Binding ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 3000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PLCB_HUMAN O15120 1-acylglycerol-3-phosphate O-acyltransferase Beta, Human 2000 0.33 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 3000 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of PA
Triglyceride Biosynthesis

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