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BDBM50059319 1-[(R)-5-(3-Aza-bicyclo[3.2.2]non-3-yl)-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea::CHEMBL420783

SMILES: CN1c2ccccc2C(=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O)N1CC2CCC(CC2)C1

InChI Key: InChIKey=QYERABWMFRRINX-XWEVFREBSA-N

Data: 4 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50059319   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50059319
PNG
(1-[(R)-5-(3-Aza-bicyclo[3.2.2]non-3-yl)-1-methyl-2...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O)N1CC2CCC(CC2)C1
Show InChI InChI=1S/C26H31N5O2/c1-17-6-5-7-20(14-17)27-26(33)29-23-25(32)30(2)22-9-4-3-8-21(22)24(28-23)31-15-18-10-11-19(16-31)13-12-18/h3-9,14,18-19,23H,10-13,15-16H2,1-2H3,(H2,27,29,33)/t18?,19?,23-/m0/s1
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Article
PubMed
n/an/a 0.100n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.


J Med Chem 40: 2491-501 (1997)


Article DOI: 10.1021/jm9608523
BindingDB Entry DOI: 10.7270/Q2F47N84
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50059319
PNG
(1-[(R)-5-(3-Aza-bicyclo[3.2.2]non-3-yl)-1-methyl-2...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O)N1CC2CCC(CC2)C1
Show InChI InChI=1S/C26H31N5O2/c1-17-6-5-7-20(14-17)27-26(33)29-23-25(32)30(2)22-9-4-3-8-21(22)24(28-23)31-15-18-10-11-19(16-31)13-12-18/h3-9,14,18-19,23H,10-13,15-16H2,1-2H3,(H2,27,29,33)/t18?,19?,23-/m0/s1
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Article
n/an/a 0.100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex


Bioorg Med Chem Lett 5: 3023-3026 (1995)


Article DOI: 10.1016/0960-894X(95)00530-0
BindingDB Entry DOI: 10.7270/Q2VX0GGR
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50059319
PNG
(1-[(R)-5-(3-Aza-bicyclo[3.2.2]non-3-yl)-1-methyl-2...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O)N1CC2CCC(CC2)C1
Show InChI InChI=1S/C26H31N5O2/c1-17-6-5-7-20(14-17)27-26(33)29-23-25(32)30(2)22-9-4-3-8-21(22)24(28-23)31-15-18-10-11-19(16-31)13-12-18/h3-9,14,18-19,23H,10-13,15-16H2,1-2H3,(H2,27,29,33)/t18?,19?,23-/m0/s1
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Article
n/an/a 1.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas


Bioorg Med Chem Lett 5: 3023-3026 (1995)


Article DOI: 10.1016/0960-894X(95)00530-0
BindingDB Entry DOI: 10.7270/Q2VX0GGR
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50059319
PNG
(1-[(R)-5-(3-Aza-bicyclo[3.2.2]non-3-yl)-1-methyl-2...)
Show SMILES CN1c2ccccc2C(=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O)N1CC2CCC(CC2)C1
Show InChI InChI=1S/C26H31N5O2/c1-17-6-5-7-20(14-17)27-26(33)29-23-25(32)30(2)22-9-4-3-8-21(22)24(28-23)31-15-18-10-11-19(16-31)13-12-18/h3-9,14,18-19,23H,10-13,15-16H2,1-2H3,(H2,27,29,33)/t18?,19?,23-/m0/s1
Reactome pathway
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PC cid
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Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ligand binding to Cholecystokinin type A receptor receptor from rat pancreatic tissue.


J Med Chem 40: 2491-501 (1997)


Article DOI: 10.1021/jm9608523
BindingDB Entry DOI: 10.7270/Q2F47N84
More data for this
Ligand-Target Pair