UCSF

ZINC13799447

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 29 No

Popular Name: N-[2-(4-butyl-4-methyl-piperazin-4-ium-1-yl)ethyl]-3-isopropyl-2-oxo-benzimidazole-1-carboxamide N-[2-(4-butyl-4-methyl-piperazin…

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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) -1.02 10.92 -37.26 1 7 1 59 402.563 7 ↓
Mid Mid (pH 6-8) -1.02 13.24 -111.79 2 7 2 60 403.571 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 66 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 66.3 0.35 Binding ≤ 1μM
5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 66.3 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

Rings

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