UCSF

ZINC58568565

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 28 Yes

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

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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) 0.38 3.22 -52.9 5 8 1 110 383.476 5 ↓
Hi High (pH 8-9.5) 0.38 1.94 -12.51 4 8 0 105 382.468 5 ↓
Mid Mid (pH 6-8) 0.38 3.71 -95.32 6 8 2 111 384.484 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 1 0.45 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.45 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 9 0.40 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 1 0.45 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 9 0.40 Binding ≤ 10μM

Rings

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

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