UCSF

ZINC58569498

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Substance Information

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

Popular Name: 4-[1-(4-isobutylpiperazin-1-yl)-2,6-naphthyridin-3-yl]-N-tetrahydropyran-4-yl-pyridin-2-amine 4-[1-(4-isobutylpiperazin-1-yl)-…

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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) 3.37 11.37 -46.2 2 7 1 68 447.607 6 ↓
Hi High (pH 8-9.5) 3.37 9.45 -8.78 1 7 0 66 446.599 6 ↓
Mid Mid (pH 6-8) 3.37 11.84 -87.94 3 7 2 69 448.615 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 78 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.38 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.38 Binding ≤ 10μM

Rings

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

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