UCSF

ZINC43120491

Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 28 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) 3.47 12.05 -87.68 3 5 2 47 384.499 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 116 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 116 0.35 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3.2 0.42 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 116 0.35 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3.2 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Histamine receptors
Voltage gated Potassium channels

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