UCSF

ZINC40835651

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 19 Yes

Popular Name: DNC008620 DNC008620

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) 3.29 6.38 -35.96 3 3 1 49 251.309 2 ↓
Hi High (pH 8-9.5) 3.29 5.91 -7.18 2 3 0 48 250.301 2 ↓

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 1521 0.43 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.58 Binding ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1420 0.43 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.58 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1521 0.43 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 13 0.58 Binding ≤ 10μM
CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 1420 0.43 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Aromatic amines can be N-hydroxylated or N-dealkylated by CYP1A2
Endogenous sterols
Glucocorticoid biosynthesis
Methylation
Mineralocorticoid biosynthesis
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

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

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