UCSF

ZINC58568784

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 2-[2-(2-chloroanilino)-4-pyridyl]-6-piperazin-1-yl-pyridine-4-carboxamide 2-[2-(2-chloroanilino)-4-pyridyl…

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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) 2.77 7.22 -50.35 5 7 1 101 409.901 5 ↓
Hi High (pH 8-9.5) 2.77 5.94 -13.35 4 7 0 96 408.893 5 ↓
Lo Low (pH 4.5-6) 2.77 6.8 -92.69 6 7 2 102 410.909 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 478 0.31 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.43 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 8 0.39 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.43 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 8 0.39 Binding ≤ 10μM

Rings

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

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