UCSF

ZINC13674466

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 20 Yes

Popular Name: 3-(1,5-dichloro-6-methoxy-2-naphthyl)pyridine 3-(1,5-dichloro-6-methoxy-2-naph…

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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) 5.09 8.58 -7.13 0 2 0 22 304.176 2 ↓
Lo Low (pH 4.5-6) 5.09 8.87 -36.63 1 2 1 23 305.184 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 4898 0.37 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.53 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 233 0.46 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 970 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 28 0.53 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 233 0.46 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 970 0.42 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 4898 0.37 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 28 0.53 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 233 0.46 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 970 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
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.