UCSF

ZINC03879102

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 20 Yes

Popular Name: tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(3-pyridinylmethyl)- tricyclo[3.3.1.13,7]decane-1-car…

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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) 2.85 6.77 -7.57 1 3 0 42 270.376 3 ↓
Lo Low (pH 4.5-6) 2.85 7.24 -40.77 2 3 1 43 271.384 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 3200 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 3200 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

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