UCSF

ZINC58568792

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-2,7-naphthyridin-3-yl)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) 3.18 9.43 -49.96 3 6 1 71 389.527 4 ↓
Hi High (pH 8-9.5) 3.18 8.13 -8.44 2 6 0 66 388.519 4 ↓
Mid Mid (pH 6-8) 3.18 9.92 -89.08 4 6 2 72 390.535 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 191 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 191 0.32 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1558 0.28 Binding ≤ 10μM

Rings

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

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