UCSF

ZINC58563867

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 38 Yes

Popular Name: [1-[3-[2-(cyclohexylamino)-4-pyridyl]-2,6-naphthyridin-1-yl]-4-piperidyl]-(4-hydroxy-1-piperidyl)met [1-[3-[2-(cyclohexylamino)-4-pyr…

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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) 3.04 10.53 -18.19 2 8 0 94 514.674 5 ↓
Mid Mid (pH 6-8) 3.04 11.01 -41.67 3 8 1 96 515.682 5 ↓

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 4 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 294 0.24 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 294 0.24 Binding ≤ 10μM

Rings

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

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