UCSF

ZINC00066629

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 11th, 2005 20 Yes

Popular Name: 5-(benzyloxy)-1H-indole-2-carboxylic acid 5-(benzyloxy)-1H-indole-2-carbox…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1731495 , 6640-09-1 , 9/1/6640 12:00:00 AM , [6640-09-1]

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) 3.60 8.26 -47.39 1 4 -1 65 266.276 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 194-200? Alfa-Aesar
Melting_Point 194-200° Alfa-Aesar
Purity 97% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A2-2-E Steroid 5-alpha-reductase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 40 0.52 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 40 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis

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