UCSF

ZINC53244631

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2010 28 No

Popular Name: 2-(2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethyl)tetrahydro-1H-pyrrolo[1,2-c]imidazole-1,3(2H)-dione 2-(2-{4-[3-(trifluoromethyl)phen…

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Other Names:

MFCD05157097

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) 2.30 7.06 -11.72 0 6 0 47 396.413 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 123 0.35 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 3935 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 123 0.35 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 3935 0.27 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 123 0.35 Binding ≤ 10μM

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

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