UCSF

ZINC36153132

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 28 No

Popular Name: (4S)-4-[(1R,3aS,3bR,5aR,9aR,9bR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecah (4S)-4-[(1R,3aS,3bR,5aR,9aR,9bR,…

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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) 4.50 11.87 -50.2 0 4 -1 60 388.572 4 ↓
Lo Low (pH 4.5-6) 4.50 9.89 -10.54 1 4 0 58 389.58 4 ↓

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 4 0.42 Binding ≤ 10μM
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 3.6 0.42 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 3.6 0.42 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 3.6 0.42 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 3.6 0.42 Binding ≤ 10μM

Rings

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