UCSF

ZINC66065871

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 29 Yes

Popular Name: N-[(1R)-1-cyanoethyl]-3-[5-[4-[(isopropylamino)methyl]phenyl]-1H-pyrazol-3-yl]benzamide N-[(1R)-1-cyanoethyl]-3-[5-[4-[(…

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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) 3.18 8.95 -50.08 4 6 1 98 388.495 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 4 0.41 Binding ≤ 10μM
Q9ERV0-1-E Pkd1 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9ERV0_RAT Q9ERV0 Pkd1, Rat 530 0.30 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 3.7 0.41 Binding ≤ 1μM
Q9ERV0_RAT Q9ERV0 Pkd1, Rat 530 0.30 Binding ≤ 10μM
PKD1_HUMAN P98161 Polycystin-1, Human 3.7 0.41 Binding ≤ 10μM

Rings

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

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