UCSF

ZINC00598804

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 32 No

Popular Name: (4S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-keto-4,5-diphenyl-pyrazolidine-1-carbothioamide (4S,5R)-N-[4-chloro-3-(trifluoro…

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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) 5.69 13.15 -17.66 2 4 0 44 475.923 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.32 Binding ≤ 10μM
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.27 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.27 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 880 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 810 0.27 Binding ≤ 1μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 550 0.27 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 810 0.27 Binding ≤ 10μM
GASR_MOUSE P56481 Cholecystokinin B Receptor, Mouse 550 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Gastrin-CREB signalling pathway via PKC and MAPK
Peptide ligand-binding receptors

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