UCSF

ZINC40406241

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 26 No

Popular Name: (8R,9S,13S,14S,17R)-3',3',13-trimethylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthr (8R,9S,13S,14S,17R)-3',3',13-tri…

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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) 6.06 13.46 -8.76 0 2 0 26 352.518 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C3-1-E Aldo-keto-reductase Family 1 Member C3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1C3_HUMAN P42330 Aldo-keto-reductase Family 1 Member C3, Human 2.9 0.46 Binding ≤ 1μM
AK1C3_HUMAN P42330 Aldo-keto-reductase Family 1 Member C3, Human 2.9 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Retinoid metabolism and transport
Synthesis of bile acids and bile salts via 24-hydroxycholesterol
Synthesis of bile acids and bile salts via 27-hydroxycholesterol
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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