UCSF

ZINC58548465

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 33 Yes

Popular Name: N-cyclohexyl-4-[1-[4-(cyclopropylmethyl)piperazin-1-yl]-2,6-naphthyridin-3-yl]pyridin-2-amine N-cyclohexyl-4-[1-[4-(cyclopropy…

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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) 4.65 13.9 -45.77 2 6 1 58 443.619 6 ↓
Hi High (pH 8-9.5) 4.65 11.68 -8.26 1 6 0 57 442.611 6 ↓
Mid Mid (pH 6-8) 4.65 14.38 -86.05 3 6 2 60 444.627 6 ↓

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 221 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.37 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 2 0.37 Binding ≤ 10μM

Rings

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

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