UCSF

ZINC05331574

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 29th, 2006 20 Yes

Popular Name: DNC005632 DNC005632

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) 4.31 11.03 -4.82 0 1 0 13 257.336 3 ↓
Lo Low (pH 4.5-6) 4.31 11.32 -32.07 1 1 1 14 258.344 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.54 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 22 0.54 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 100 0.49 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 22 0.54 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 100 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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

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