UCSF

ZINC13684533

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 17 Yes

Popular Name: DNC006346 DNC006346

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) 3.17 9.24 -4.63 0 1 0 13 221.303 1 ↓
Lo Low (pH 4.5-6) 3.17 9.51 -34.19 1 1 1 14 222.311 1 ↓

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 1291 0.48 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.65 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3551 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.65 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1291 0.48 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.65 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 3551 0.45 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

Rings

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

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