UCSF

ZINC66074517

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 33 Yes

Popular Name: N-(1-cyano-1-methyl-ethyl)-3-[5-[4-[(tetrahydropyran-4-ylamino)methyl]phenyl]isoxazol-3-yl]benzamide N-(1-cyano-1-methyl-ethyl)-3-[5-…

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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) 3.71 9.58 -61.05 3 7 1 105 445.543 7 ↓
Hi High (pH 8-9.5) 3.71 8.38 -17.09 2 7 0 100 444.535 7 ↓

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 49 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 49 0.31 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 49 0.31 Binding ≤ 10μM

Rings

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

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