UCSF

ZINC36087979

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 22nd, 2009 20 Yes

Popular Name: [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] [(1R,2R,4R)-1,7,7-trimethylnorbo…

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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) 3.36 9.41 -7.8 0 3 0 39 273.376 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.44 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 97 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 540 0.44 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 290 0.46 Binding ≤ 1μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 1500 0.41 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 290 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis

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

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