UCSF

ZINC53314450

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 21 Yes

Popular Name: DNC011032 DNC011032

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) 4.28 7.82 -9.47 1 2 0 33 279.314 3 ↓
Hi High (pH 8-9.5) 4.28 8.59 -49.4 0 2 -1 36 278.306 3 ↓
Lo Low (pH 4.5-6) 4.28 8.28 -38.99 2 2 1 34 280.322 3 ↓

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 850 0.40 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 210 0.45 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 186 0.45 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2693 0.37 Binding ≤ 10μM
CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 896 0.40 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 896 0.40 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 351 0.43 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 110 0.46 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 186 0.45 Binding ≤ 1μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 896 0.40 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 351 0.43 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 110 0.46 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 186 0.45 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1670 0.39 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 896 0.40 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 896 0.40 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Androgen biosynthesis
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis
Xenobiotics

Rings

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

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