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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50092407'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50092407
PNG
(3-[1-({1-[1-(1-Carbamoyl-2-phenyl-ethylcarbamoyl)-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\C=C/C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C35H42N6O9/c1-3-4-14-28(34(49)40-26(19-31(45)46)33(48)39-25(32(36)47)17-21-10-6-5-7-11-21)41(2)35(50)27(38-29(42)15-16-30(43)44)18-22-20-37-24-13-9-8-12-23(22)24/h5-13,15-16,20,25-28,37H,3-4,14,17-19H2,1-2H3,(H2,36,47)(H,38,42)(H,39,48)(H,40,49)(H,43,44)(H,45,46)/b16-15-/t25-,26-,27-,28-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
317n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Cholecystokinin type B receptor on guinea pig cortex in experiment 2


J Med Chem 43: 3614-23 (2000)


BindingDB Entry DOI: 10.7270/Q2RN373C
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50092407
PNG
(3-[1-({1-[1-(1-Carbamoyl-2-phenyl-ethylcarbamoyl)-...)
Show SMILES CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\C=C/C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C35H42N6O9/c1-3-4-14-28(34(49)40-26(19-31(45)46)33(48)39-25(32(36)47)17-21-10-6-5-7-11-21)41(2)35(50)27(38-29(42)15-16-30(43)44)18-22-20-37-24-13-9-8-12-23(22)24/h5-13,15-16,20,25-28,37H,3-4,14,17-19H2,1-2H3,(H2,36,47)(H,38,42)(H,39,48)(H,40,49)(H,43,44)(H,45,46)/b16-15-/t25-,26-,27-,28-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.02E+4n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Cholecystokinin type B receptor on guinea pig cortex in experiment 1


J Med Chem 43: 3614-23 (2000)


BindingDB Entry DOI: 10.7270/Q2RN373C
More data for this
Ligand-Target Pair