UCSF

ZINC58569408

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 36 Yes

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

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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) 3.36 9.95 -16.17 2 8 0 92 488.636 7 ↓
Mid Mid (pH 6-8) 3.36 10.42 -42.51 3 8 1 94 489.644 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 228 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.34 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.34 Binding ≤ 10μM

Rings

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

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