UCSF

ZINC34026964

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 8th, 2009 37 No

Popular Name: DUTASTERIDE DUTASTERIDE

Find On: PubMed — Wikipedia — Google

CAS Number: 164656-23-9

Other Names:

AVODART

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) 6.23 11.34 -13.15 2 4 0 58 528.537 4 ↓

Vendor Notes

Note Type Comments Provided By
Therapy 5-alpha-reductase inhibitor SMDC Pharmakon

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 2 0.33 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.31 Binding ≤ 10μM
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 5.8 0.31 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 0.38 Binding ≤ 1μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 5.8 0.31 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 0.1 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis

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