UCSF

ZINC40981241

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 24 Yes

Popular Name: (2E,6S,11S)-15,17-dihydroxy-6,11-dimethyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13- (2E,6S,11S)-15,17-dihydroxy-6,11…

Find On: PubMed — Wikipedia — Google

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) 3.65 6.06 -11.59 2 5 0 84 332.396 0 ↓
Hi High (pH 8-9.5) 3.65 7.01 -49.74 1 5 -1 87 331.388 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CBR1_HUMAN P16152 Carbonyl Reductase [NADPH] 1, Human 210 0.39 Binding ≤ 1μM
CBR1_HUMAN P16152 Carbonyl Reductase [NADPH] 1, Human 210 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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