UCSF

ZINC13675230

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 No

Popular Name: (5S)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydropyrazole-1-carbothioamide (5S)-5-(4-chlorophenyl)-3-(4-flu…

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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) 4.22 9.8 -12.19 2 3 0 42 333.819 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-2-E Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 6 0.52 Binding ≤ 1μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 1000 0.38 Binding ≤ 1μM
AOFA_BOVIN P21398 Monoamine Oxidase A, Bovin 6 0.52 Binding ≤ 10μM
AOFB_BOVIN P56560 Monoamine Oxidase B, Bovin 1000 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Enzymatic degradation of dopamine by COMT
Enzymatic degradation of Dopamine by monoamine oxidase
Metabolism of serotonin
Monoamines are oxidized to aldehydes by MAOA and MAOB, producing NH3 and H2O2
Norepinephrine Neurotransmitter Release Cycle

Rings

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

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