UCSF

ZINC13980297

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 33 Yes

Popular Name: (2S)-4-(2,5-difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methyl-4-piperidyl]-2-(hydroxymethyl)-N-methyl-2-p (2S)-4-(2,5-difluorophenyl)-N-[(…

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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) 3.66 11.09 -51.09 2 5 1 48 460.52 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 38 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 37.6 0.31 Functional ≤ 10μM

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