UCSF

ZINC58547804

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 27 Yes

Popular Name: 2-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridyl]-6-piperazin-1-yl-pyridine-4-carbonitrile 2-[2-[(1-methylpyrazol-3-yl)amin…

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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 9.07 -54.88 3 8 1 99 361.433 4 ↓
Hi High (pH 8-9.5) 1.65 7.81 -13.01 2 8 0 95 360.425 4 ↓
Mid Mid (pH 6-8) 1.65 9.47 -88.33 4 8 2 101 362.441 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 8 0.42 Binding ≤ 10μM
PKD2-1-E Polycystin-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 68 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PKD1_HUMAN P98161 Polycystin-1, Human 428 0.33 Binding ≤ 1μM
PKD2_HUMAN Q13563 Polycystin-2, Human 68 0.37 Binding ≤ 1μM
PKD1_HUMAN P98161 Polycystin-1, Human 428 0.33 Binding ≤ 10μM
PKD2_HUMAN Q13563 Polycystin-2, Human 68 0.37 Binding ≤ 10μM

Rings

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

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