UCSF

ZINC00006398

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 17 Yes

Popular Name: 4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile 4-(5,6,7,8-Tetrahydroimidazo[1,5…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 102676-31-3 , 102676-47-1

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) 2.15 2.5 -9.93 0 3 0 41 223.279 1 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.66 Binding ≤ 10μM
C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.70 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 52 0.60 Binding ≤ 10μM
C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.49 Functional ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.51 Functional ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.62 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 600 0.51 Functional ≤ 10μM
Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 10 0.66 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1 0.74 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.5 0.73 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 10 0.66 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1 0.74 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1.5 0.73 Binding ≤ 10μM
Z50740 Z50740 Cricetinae Gen. Sp. 0.1 0.82 Functional ≤ 10μM
C11B1_RAT P15393 Cytochrome P450 11B1, Rat 1000 0.49 Functional ≤ 10μM
C11B2_RAT P30099 Cytochrome P450 11B2, Rat 600 0.51 Functional ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 0.1 0.82 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1000 0.49 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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