UCSF

ZINC58568964

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 39 Yes

Popular Name: N-(2-pyrrolidin-1-ylethyl)-1-[3-[2-(tetrahydropyran-4-ylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]pipe N-(2-pyrrolidin-1-ylethyl)-1-[3-…

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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) 2.67 10.85 -50.14 3 9 1 97 530.697 8 ↓
Mid Mid (pH 6-8) 2.67 11.34 -85.64 4 9 2 98 531.705 8 ↓

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 96 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.32 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.32 Binding ≤ 10μM

Rings

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

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