UCSF

ZINC66079908

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 29 Yes

Popular Name: 1-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-4-oxo-quinolizine-3-carboxylic 1-[[4-(4-cyanophenyl)piperazin-1…

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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) 2.36 10.55 -82.37 0 7 -1 92 387.419 4 ↓
Lo Low (pH 4.5-6) 2.36 12.76 -110.43 1 7 0 93 388.427 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 7400 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 7400 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

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

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