UCSF

ZINC27315232

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 29 Yes

Popular Name: (4aR,10bR)-4,10b-dimethyl-8-[(E)-2-(2-quinolyl)vinyl]-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (4aR,10bR)-4,10b-dimethyl-8-[(E)…

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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) 5.22 12.78 -13.43 0 3 0 33 382.507 2 ↓
Lo Low (pH 4.5-6) 5.22 13.06 -37.68 1 3 1 34 383.515 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.36 Binding ≤ 10μM
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 550 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 32 0.36 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 550 0.30 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 32 0.36 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 550 0.30 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis

Rings

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

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