UCSF

ZINC58569229

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 9th, 2011 25 Yes

Popular Name: 2-[4-(4-bromo-1-methyl-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone 2-[4-(4-bromo-1-methyl-pyrazole-…

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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) 2.00 6.87 -14.95 0 6 0 58 409.259 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.47 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2120 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3.9 0.47 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3.9 0.47 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 2120 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors

Rings

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

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