UCSF

ZINC13218735

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 12th, 2008 25 Yes

Popular Name: DNC008690 DNC008690

Find On: PubMed — Wikipedia — Google

Other Names:

NSC-683634

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) 4.51 7.65 -9.63 2 4 0 62 347.805 3 ↓
Mid Mid (pH 6-8) 4.51 8.27 -34.15 3 4 1 63 348.813 3 ↓
Lo Low (pH 4.5-6) 4.51 8.08 -47.14 3 4 1 63 348.813 3 ↓
Lo Low (pH 4.5-6) 4.51 8.5 -98.57 4 4 2 64 349.821 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 48 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 15.1 0.44 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 15.1 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

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

No pre-computed analogs available. Try a structural similarity search.