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BDBM50007446 CHEMBL335914::N-{2-[2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-3-phenyl-propyl}-succinamic acid

SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CCC(O)=O)Cc1ccccc1

InChI Key: InChIKey=HAQJDPAHYIINDW-LLMHPEMVSA-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 = 50007446   
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


(RAT)		BDBM50007446
PNG
(CHEMBL335914 | N-{2-[2-(Adamantan-2-yloxycarbonyla...)
Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CCC(O)=O)Cc1ccccc1 |wU:21.28,17.19,29.33,1.0,wD:1.13,19.20,23.24,TLB:15:16:22:19.24.20,THB:18:17:22:19.24.20,18:19:22:16.17.25,(5.95,-4.92,;5.95,-3.38,;5.95,-1.84,;7.06,-.78,;6.14,.47,;7.06,1.72,;8.51,1.24,;9.85,2.01,;11.18,1.24,;11.18,-.3,;9.85,-1.07,;8.51,-.3,;4.65,-4.18,;3.3,-3.41,;3.28,-1.87,;1.97,-4.18,;.43,-4.18,;-.28,-5.53,;-1.76,-6.2,;-2.76,-5.05,;-4.29,-4.73,;-2.63,-4.15,;-1.96,-2.83,;-.55,-3.03,;-2.04,-3.64,;-1.69,-5.21,;7.29,-4.15,;7.29,-5.69,;8.63,-3.38,;9.96,-4.15,;9.96,-5.69,;8.63,-6.46,;9.14,-7.9,;10.65,-8.19,;8.15,-9.06,;6.64,-8.8,;5.63,-9.96,;6.14,-11.4,;4.11,-9.67,;11.29,-3.35,;12.62,-4.12,;13.96,-3.35,;15.28,-4.12,;15.3,-5.66,;13.96,-6.43,;12.62,-5.66,)|
Show InChI InChI=1S/C36H44N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-10,20,23-26,28,33,37H,11-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/t23-,24+,25-,26+,28-,33?,36+/m0/s1
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n/an/a 950n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CCK-8 binding to Cholecystokinin type A receptor of rat pancreas

Bioorg Med Chem Lett 3: 881-884 (1993)


Article DOI: 10.1016/S0960-894X(00)80685-X
BindingDB Entry DOI: 10.7270/Q2WM1DC5
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(MOUSE)		BDBM50007446
PNG
(CHEMBL335914 | N-{2-[2-(Adamantan-2-yloxycarbonyla...)
Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CCC(O)=O)Cc1ccccc1 |wU:21.28,17.19,29.33,1.0,wD:1.13,19.20,23.24,TLB:15:16:22:19.24.20,THB:18:17:22:19.24.20,18:19:22:16.17.25,(5.95,-4.92,;5.95,-3.38,;5.95,-1.84,;7.06,-.78,;6.14,.47,;7.06,1.72,;8.51,1.24,;9.85,2.01,;11.18,1.24,;11.18,-.3,;9.85,-1.07,;8.51,-.3,;4.65,-4.18,;3.3,-3.41,;3.28,-1.87,;1.97,-4.18,;.43,-4.18,;-.28,-5.53,;-1.76,-6.2,;-2.76,-5.05,;-4.29,-4.73,;-2.63,-4.15,;-1.96,-2.83,;-.55,-3.03,;-2.04,-3.64,;-1.69,-5.21,;7.29,-4.15,;7.29,-5.69,;8.63,-3.38,;9.96,-4.15,;9.96,-5.69,;8.63,-6.46,;9.14,-7.9,;10.65,-8.19,;8.15,-9.06,;6.64,-8.8,;5.63,-9.96,;6.14,-11.4,;4.11,-9.67,;11.29,-3.35,;12.62,-4.12,;13.96,-3.35,;15.28,-4.12,;15.3,-5.66,;13.96,-6.43,;12.62,-5.66,)|
Show InChI InChI=1S/C36H44N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-10,20,23-26,28,33,37H,11-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/t23-,24+,25-,26+,28-,33?,36+/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex Cholecystokinin type B receptor

J Med Chem 34: 404-14 (1991)


BindingDB Entry DOI: 10.7270/Q2RJ4K3V
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)		BDBM50007446
PNG
(CHEMBL335914 | N-{2-[2-(Adamantan-2-yloxycarbonyla...)
Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CCC(O)=O)Cc1ccccc1 |wU:21.28,17.19,29.33,1.0,wD:1.13,19.20,23.24,TLB:15:16:22:19.24.20,THB:18:17:22:19.24.20,18:19:22:16.17.25,(5.95,-4.92,;5.95,-3.38,;5.95,-1.84,;7.06,-.78,;6.14,.47,;7.06,1.72,;8.51,1.24,;9.85,2.01,;11.18,1.24,;11.18,-.3,;9.85,-1.07,;8.51,-.3,;4.65,-4.18,;3.3,-3.41,;3.28,-1.87,;1.97,-4.18,;.43,-4.18,;-.28,-5.53,;-1.76,-6.2,;-2.76,-5.05,;-4.29,-4.73,;-2.63,-4.15,;-1.96,-2.83,;-.55,-3.03,;-2.04,-3.64,;-1.69,-5.21,;7.29,-4.15,;7.29,-5.69,;8.63,-3.38,;9.96,-4.15,;9.96,-5.69,;8.63,-6.46,;9.14,-7.9,;10.65,-8.19,;8.15,-9.06,;6.64,-8.8,;5.63,-9.96,;6.14,-11.4,;4.11,-9.67,;11.29,-3.35,;12.62,-4.12,;13.96,-3.35,;15.28,-4.12,;15.3,-5.66,;13.96,-6.43,;12.62,-5.66,)|
Show InChI InChI=1S/C36H44N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-10,20,23-26,28,33,37H,11-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/t23-,24+,25-,26+,28-,33?,36+/m0/s1
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n/an/a 950n/an/an/an/an/an/a



Parke-Davis Research Unit

Curated by ChEMBL


Assay Description
Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas Cholecystokinin type A receptor

J Med Chem 34: 404-14 (1991)


BindingDB Entry DOI: 10.7270/Q2RJ4K3V
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(MOUSE)		BDBM50007446
PNG
(CHEMBL335914 | N-{2-[2-(Adamantan-2-yloxycarbonyla...)
Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CCC(O)=O)Cc1ccccc1 |wU:21.28,17.19,29.33,1.0,wD:1.13,19.20,23.24,TLB:15:16:22:19.24.20,THB:18:17:22:19.24.20,18:19:22:16.17.25,(5.95,-4.92,;5.95,-3.38,;5.95,-1.84,;7.06,-.78,;6.14,.47,;7.06,1.72,;8.51,1.24,;9.85,2.01,;11.18,1.24,;11.18,-.3,;9.85,-1.07,;8.51,-.3,;4.65,-4.18,;3.3,-3.41,;3.28,-1.87,;1.97,-4.18,;.43,-4.18,;-.28,-5.53,;-1.76,-6.2,;-2.76,-5.05,;-4.29,-4.73,;-2.63,-4.15,;-1.96,-2.83,;-.55,-3.03,;-2.04,-3.64,;-1.69,-5.21,;7.29,-4.15,;7.29,-5.69,;8.63,-3.38,;9.96,-4.15,;9.96,-5.69,;8.63,-6.46,;9.14,-7.9,;10.65,-8.19,;8.15,-9.06,;6.64,-8.8,;5.63,-9.96,;6.14,-11.4,;4.11,-9.67,;11.29,-3.35,;12.62,-4.12,;13.96,-3.35,;15.28,-4.12,;15.3,-5.66,;13.96,-6.43,;12.62,-5.66,)|
Show InChI InChI=1S/C36H44N4O6/c1-36(19-27-20-37-30-10-6-5-9-29(27)30,40-35(45)46-33-25-14-23-13-24(16-25)17-26(33)15-23)34(44)39-28(18-22-7-3-2-4-8-22)21-38-31(41)11-12-32(42)43/h2-10,20,23-26,28,33,37H,11-19,21H2,1H3,(H,38,41)(H,39,44)(H,40,45)(H,42,43)/t23-,24+,25-,26+,28-,33?,36+/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex.

Bioorg Med Chem Lett 3: 881-884 (1993)


Article DOI: 10.1016/S0960-894X(00)80685-X
BindingDB Entry DOI: 10.7270/Q2WM1DC5
More data for this
Ligand-Target Pair