UCSF

ZINC13674488

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 15 Yes

Popular Name: DNC005744 DNC005744

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) 2.78 7.98 -10.69 1 2 0 29 194.237 1 ↓
Mid Mid (pH 6-8) 2.78 8.38 -39.48 2 2 1 30 195.245 1 ↓
Mid Mid (pH 6-8) 2.78 8.44 -38.28 2 2 1 30 195.245 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1996003388A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 207 0.62 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 296 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 207 0.62 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 296 0.61 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 207 0.62 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 296 0.61 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

Rings

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

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