UCSF

ZINC53312781

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Substance Information

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

Popular Name: DNC011029 DNC011029

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) 3.90 7.74 -8.54 1 2 0 33 261.324 3 ↓
Lo Low (pH 4.5-6) 3.90 8.2 -37.36 2 2 1 34 262.332 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 342 0.45 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 261 0.46 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 97 0.49 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 663 0.43 Binding ≤ 10μM
CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 538 0.44 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 538 0.44 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 342 0.45 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 261 0.46 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 97 0.49 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 663 0.43 Binding ≤ 1μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 538 0.44 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 342 0.45 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 261 0.46 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 97 0.49 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 663 0.43 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 538 0.44 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 538 0.44 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.