UCSF

ZINC58568963

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 35 Yes

Popular Name: N-(2-hydroxyethyl)-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperidine-4 N-(2-hydroxyethyl)-1-[3-[2-(tetr…

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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) 1.60 5.12 -18.25 3 9 0 113 476.581 7 ↓
Mid Mid (pH 6-8) 1.60 5.6 -44.04 4 9 1 114 477.589 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 60 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.35 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.35 Binding ≤ 10μM

Rings

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

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