UCSF

ZINC03873830

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 22 Yes

Popular Name: methyl-(4-methylpiperazin-1-yl)-BLAH methyl-(4-methylpiperazin-1-yl)-…

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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) 3.47 -0.2 -56.29 2 4 1 36 313.45 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0553777A3; EP0573221A1; EP0573221B1; EP0630237B1; EP0745382A1; EP0824341A1; EP0831843A1; EP0893992A2; EP0922464A1; EP0975336A1; US5501861; US5529789; US5576014; US5720974; US5914099; US6024981; US6083531; US6149938; WO1996035407A1; WO1996038156A1; WO199 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 229 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 229.086765 0.42 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 229.086765 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

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