UCSF

ZINC44221586

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 23rd, 2010 38 No

Popular Name: 2-[2,4-bis(trifluoromethyl)phenyl]-N-[(3R)-5-cyclopropyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-1,4-benzo 2-[2,4-bis(trifluoromethyl)pheny…

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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) 5.48 10.84 -19.98 1 5 0 62 551.409 8 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0831833A1; US5631251; WO1996040146A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 1.5 0.33 Functional ≤ 10μM

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