UCSF

ZINC49600070

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 26 No

Popular Name: Ibutilide Ibutilide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 122647-31-8 , 122647-32-9

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

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.73e-03 g/l DrugBank-approved
PUBCHEM_PATENT_ID EP0644756A1; EP0802900B1; EP0805678A1; EP0988009A1; EP1043997A1; EP1051168A2; EP1056414A1; US5405997; US5679706; US5690682; US5772604; US5795909; US5800498; US5874475; US5916910; US5925066; US6033436; US6043273; US6060454; US6064906; US6086909; US6087394 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 8000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 10 0.43 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 10 0.43 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.