UCSF

ZINC40956959

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 29 Yes

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) 5.49 12.44 -52.56 2 3 1 34 446.32 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 93 0.34 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 483 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 483 0.30 Binding ≤ 1μM
CAC1I_HUMAN Q9P0X4 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human 93 0.34 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 483 0.30 Binding ≤ 10μM
CAC1I_HUMAN Q9P0X4 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human 93 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
NCAM1 interactions
Voltage gated Potassium channels

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