UCSF

ZINC13554837

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 17 Yes

Popular Name: 2-(Pyridin-4-ylmethyl)-2,3-dihydro-1H-inden-5-ol 2-(Pyridin-4-ylmethyl)-2,3-dihyd…

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CAS Number: 154932-75-9

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) 2.49 6.08 -7.19 1 2 0 33 225.291 2 ↓
Lo Low (pH 4.5-6) 2.49 6.36 -37.7 2 2 1 34 226.299 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1900 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 1900 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

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

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