UCSF

ZINC66065870

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 30 Yes

Popular Name: N-isopropyl-3-[5-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide N-isopropyl-3-[5-[4-[(2,2,2-trif…

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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) 3.99 7.85 -18.62 3 5 0 70 416.447 8 ↓
Lo Low (pH 4.5-6) 3.99 9.21 -64.81 4 5 1 74 417.455 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PKD1-1-E Polycystin-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 6000 0.24 Binding ≤ 10μM

Rings

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

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