UCSF

ZINC36152837

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 31 No

Popular Name: (8R,9S,10R,13S,14R,17S)-17-(diisopropylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro (8R,9S,10R,13S,14R,17S)-17-(diis…

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) 5.22 14.36 -55.23 0 4 -1 60 426.621 4 ↓
Lo Low (pH 4.5-6) 5.22 12.36 -9.25 1 4 0 58 427.629 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.34 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 35 0.34 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 4 0.38 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 35 0.34 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 4 0.38 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 35 0.34 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 4 0.38 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 35 0.34 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 4 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis

Rings

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