UCSF

ZINC58569466

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 30 Yes

Popular Name: 4-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]piperazin-2-one 4-[3-[2-(cyclohexylamino)-4-pyri…

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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 7.92 -14 2 7 0 83 402.502 4 ↓
Mid Mid (pH 6-8) 3.36 8.41 -41.28 3 7 1 84 403.51 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 4931 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 4931 0.25 Binding ≤ 10μM

Rings

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

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