UCSF

ZINC00007944

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 23 Yes

Popular Name: 1-(4-Fluoro-benzyl)-2-piperazin-1-yl-1h-benzoimidazole 1-(4-Fluoro-benzyl)-2-piperazin-…

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CAS Number: 142617-98-9

Other Names:

MFCD00915966

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) 2.98 9.63 -51.94 2 4 1 38 311.384 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-4-E Serotonin 3a (5-HT3a) Receptor (cluster #4 Of 5), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 5.21 0.50 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 5.21 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ligand-gated ion channel transport

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

No pre-computed analogs available. Try a structural similarity search.