UCSF

ZINC01036032

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2005 18 No

Popular Name: 2-benzylidene-1,2,3,4-tetrahydronaphthalen-1-one 2-benzylidene-1,2,3,4-tetrahydro…

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CAS Number: 6261-32-1

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) 4.26 1.85 -7.58 0 1 0 17 234.298 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 103-105? Alfa-Aesar
Melting_Point 103-105° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
CP17A-2-E Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 7420 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 10000 0.39 Binding ≤ 10μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 10000 0.39 Binding ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 7420 0.40 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis

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