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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50019777'   
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))
BDBM50019777
PNG
(7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-...)
Show SMILES CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
Show InChI InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of cholecystokinin A receptor (unknown origin)


J Nat Prod 61: 1053-71 (1998)


Article DOI: 10.1021/np9800102
BindingDB Entry DOI: 10.7270/Q21Z446F
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50019777
PNG
(7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-...)
Show SMILES CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
Show InChI InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1
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Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Half-maximal inhibition of [125I]-CCK-33 binding to rat pancreas cholecystokinin receptor


J Med Chem 30: 1229-39 (1987)


Article DOI: 10.1021/jm00390a019
BindingDB Entry DOI: 10.7270/Q2SF2WS2
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50019777
PNG
(7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-...)
Show SMILES CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
Show InChI InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1
KEGG

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PC cid
PC sid
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Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]CCK binding to rat pancreatic Cholecystokinin receptor


J Med Chem 29: 1941-5 (1986)


Article DOI: 10.1021/jm00160a024
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50019777
PNG
(7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-...)
Show SMILES CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
Show InChI InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity against cholecystokinin type A receptor


J Med Chem 36: 2051-8 (1993)


Article DOI: 10.1021/jm00067a001
BindingDB Entry DOI: 10.7270/Q2NP2524
More data for this
Ligand-Target Pair