UCSF

ZINC02518296

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 25 Yes

Popular Name: 1-[1-[(4-Fluorophenyl)methyl]-1H-benzimidazol-2-yl]-N-methyl-4-piperidinamine dihydrochloride 1-[1-[(4-Fluorophenyl)methyl]-1H…

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CAS Numbers: 1134322-93-2 , [1134322-93-2]

Other Names:

MFCD03844681

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) 3.85 12.55 -91.76 3 4 2 39 340.446 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 988 0.34 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6664 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 2.4 0.48 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 988 0.34 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 2.4 0.48 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 988 0.34 Binding ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 6664 0.29 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
G alpha (q) signalling events
Histamine receptors
Miscellaneous substrates
Muscarinic acetylcholine receptors
Xenobiotics

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