UCSF

ZINC49605676

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 28 Yes

Popular Name: E-4031 E-4031

Find On: PubMed — Wikipedia — Google

CAS Numbers: 113558-89-7 , 113558-89-7; 113559-13-0 , 113559-13-0

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
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 1808; 2 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 1808; SALT: 2 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH1-1-E Voltage-gated Potassium Channel Subunit Kv10.1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 10.2 0.40 Binding ≤ 1μM
KCNH1_HUMAN O95259 Voltage-gated Potassium Channel Subunit Kv10.1, Human 10.2 0.40 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 10.2 0.40 Binding ≤ 10μM
KCNH1_HUMAN O95259 Voltage-gated Potassium Channel Subunit Kv10.1, Human 10.2 0.40 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 7.7 0.41 Functional ≤ 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.