UCSF

ZINC36153136

Substance Information

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

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) 4.50 11.89 -50.13 0 4 -1 60 388.572 4
Lo Low (pH 4.5-6) 4.50 9.92 -11.28 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

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