UCSF

ZINC58568923

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 29 Yes

Popular Name: 4-(1-piperazin-1-yl-2,6-naphthyridin-3-yl)-N-tetrahydropyran-4-yl-pyridin-2-amine 4-(1-piperazin-1-yl-2,6-naphthyr…

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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) 1.65 7.04 -51.88 3 7 1 80 391.499 4 ↓
Hi High (pH 8-9.5) 1.65 5.75 -9.33 2 7 0 75 390.491 4 ↓
Mid Mid (pH 6-8) 1.65 7.53 -91.86 4 7 2 81 392.507 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 10 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 0.4 0.45 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 0.4 0.45 Binding ≤ 10μM

Rings

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

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