UCSF

ZINC58568859

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 29 Yes

Popular Name: N-cyclohexyl-4-(1-piperazin-1-yl-3-isoquinolyl)pyridin-2-amine N-cyclohexyl-4-(1-piperazin-1-yl…

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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) 4.28 11.26 -48.4 3 5 1 58 388.539 4 ↓
Hi High (pH 8-9.5) 4.28 9.96 -8.45 2 5 0 53 387.531 4 ↓
Mid Mid (pH 6-8) 4.28 11.74 -84.54 4 5 2 59 389.547 4 ↓

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 356 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 12 0.38 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 12 0.38 Binding ≤ 10μM

Rings

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

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