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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50060321'   
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


(RAT)
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of [3H]-pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas


J Med Chem 40: 3402-7 (1997)


Article DOI: 10.1021/jm9703247
BindingDB Entry DOI: 10.7270/Q2B56HV4
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue


J Med Chem 31: 2235-46 (1989)


BindingDB Entry DOI: 10.7270/Q2PG1S9K
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its activity to inhibit the binding of [125I]-CCK-8 to Cholecystokinin type A receptor in rat pancreas


Bioorg Med Chem Lett 3: 875-880 (1993)


Article DOI: 10.1016/S0960-894X(00)80684-8
BindingDB Entry DOI: 10.7270/Q21C1WTM
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
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n/an/a 8.30n/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Half maximal inhibition of specific binding of [125I]-Bolton-Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas


J Med Chem 43: 3505-17 (2000)


BindingDB Entry DOI: 10.7270/Q2FQ9XBZ
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands


J Med Chem 31: 2235-46 (1989)


BindingDB Entry DOI: 10.7270/Q2PG1S9K
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
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n/an/a 3.70E+3n/an/an/an/a6.5n/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its activity to inhibit the binding of [125I]-CCK-8 to Cholecystokinin type B receptor in guinea pig brain at a pH of 6.5


Bioorg Med Chem Lett 3: 875-880 (1993)


Article DOI: 10.1016/S0960-894X(00)80684-8
BindingDB Entry DOI: 10.7270/Q21C1WTM
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(MOUSE)
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Half maximal inhibition of specific binding of [125I]Bolton-Hunter CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex


J Med Chem 43: 3505-17 (2000)


BindingDB Entry DOI: 10.7270/Q2FQ9XBZ
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50060321
PNG
(1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m0/s1
PDB
MMDB

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n/an/a 3.70E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 31: 2235-46 (1989)


BindingDB Entry DOI: 10.7270/Q2PG1S9K
More data for this
Ligand-Target Pair