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BDBM50061990 (R)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-4-phenyl-butyric acid::CHEMBL141630::PD-140723

SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(O)=O)Cc1ccccc1

InChI Key: InChIKey=PGOLWKTUHWHYJS-HMYZUHDZSA-N

Data: 1 KI  4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50061990   
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


(MOUSE)		BDBM50061990
PNG
((R)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1...)
Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(O)=O)Cc1ccccc1 |wU:1.13,29.33,wD:1.0,TLB:15:16:18:21.22.20,THB:23:24:18:21.22.20,23:21:18:16.24.25,20:21:16:19.18.25,20:19:16:21.23.22,(10.8,-2.25,;10.81,-3.63,;10.9,-5.18,;12.26,-5.88,;11.02,-6.79,;11.49,-8.25,;13.03,-8.24,;14.06,-9.39,;15.56,-9.07,;16.04,-7.61,;15.01,-6.46,;13.52,-6.79,;9.43,-3.12,;8.15,-3.96,;8.17,-5.43,;6.76,-3.28,;5.47,-4.12,;5.46,-5.67,;4.44,-6.95,;3.04,-6.37,;1.53,-6.79,;2.74,-5.52,;4.05,-6.01,;2.72,-4.03,;4.08,-3.55,;3.02,-4.78,;12.1,-2.95,;12.07,-1.57,;13.48,-3.63,;14.76,-2.78,;14.67,-1.25,;15.43,.09,;14.65,1.43,;16.98,.11,;16.14,-3.47,;17.43,-2.62,;17.34,-1.25,;18.6,-.23,;20,-.92,;20.1,-2.46,;18.81,-3.31,)|
Show InChI InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33-/m1/s1
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 8.90n/an/an/an/an/an/an/an/a



Parke-Davis Neuroscience Research Centre

Curated by ChEMBL


Assay Description
Cholecystokinin type B receptor binding assay performed on homogenized cerebral cortex from male mouse

J Med Chem 35: 1572-7 (1992)


BindingDB Entry DOI: 10.7270/Q26H4KM8
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(MOUSE)		BDBM50061990
PNG
((R)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1...)
Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(O)=O)Cc1ccccc1 |wU:1.13,29.33,wD:1.0,TLB:15:16:18:21.22.20,THB:23:24:18:21.22.20,23:21:18:16.24.25,20:21:16:19.18.25,20:19:16:21.23.22,(10.8,-2.25,;10.81,-3.63,;10.9,-5.18,;12.26,-5.88,;11.02,-6.79,;11.49,-8.25,;13.03,-8.24,;14.06,-9.39,;15.56,-9.07,;16.04,-7.61,;15.01,-6.46,;13.52,-6.79,;9.43,-3.12,;8.15,-3.96,;8.17,-5.43,;6.76,-3.28,;5.47,-4.12,;5.46,-5.67,;4.44,-6.95,;3.04,-6.37,;1.53,-6.79,;2.74,-5.52,;4.05,-6.01,;2.72,-4.03,;4.08,-3.55,;3.02,-4.78,;12.1,-2.95,;12.07,-1.57,;13.48,-3.63,;14.76,-2.78,;14.67,-1.25,;15.43,.09,;14.65,1.43,;16.98,.11,;16.14,-3.47,;17.43,-2.62,;17.34,-1.25,;18.6,-.23,;20,-.92,;20.1,-2.46,;18.81,-3.31,)|
Show InChI InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33-/m1/s1
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n/an/a 9.30n/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
Cholecystokinin receptor


(RAT)		BDBM50061990
PNG
((R)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1...)
Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(O)=O)Cc1ccccc1 |wU:1.13,29.33,wD:1.0,TLB:15:16:18:21.22.20,THB:23:24:18:21.22.20,23:21:18:16.24.25,20:21:16:19.18.25,20:19:16:21.23.22,(10.8,-2.25,;10.81,-3.63,;10.9,-5.18,;12.26,-5.88,;11.02,-6.79,;11.49,-8.25,;13.03,-8.24,;14.06,-9.39,;15.56,-9.07,;16.04,-7.61,;15.01,-6.46,;13.52,-6.79,;9.43,-3.12,;8.15,-3.96,;8.17,-5.43,;6.76,-3.28,;5.47,-4.12,;5.46,-5.67,;4.44,-6.95,;3.04,-6.37,;1.53,-6.79,;2.74,-5.52,;4.05,-6.01,;2.72,-4.03,;4.08,-3.55,;3.02,-4.78,;12.1,-2.95,;12.07,-1.57,;13.48,-3.63,;14.76,-2.78,;14.67,-1.25,;15.43,.09,;14.65,1.43,;16.98,.11,;16.14,-3.47,;17.43,-2.62,;17.34,-1.25,;18.6,-.23,;20,-.92,;20.1,-2.46,;18.81,-3.31,)|
Show InChI InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33-/m1/s1
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n/an/a 186n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type A receptor in the rat pancreas

J Med Chem 41: 38-45 (1998)


Article DOI: 10.1021/jm970065l
BindingDB Entry DOI: 10.7270/Q2GT5NV6
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)		BDBM50061990
PNG
((R)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1...)
Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(O)=O)Cc1ccccc1 |wU:1.13,29.33,wD:1.0,TLB:15:16:18:21.22.20,THB:23:24:18:21.22.20,23:21:18:16.24.25,20:21:16:19.18.25,20:19:16:21.23.22,(10.8,-2.25,;10.81,-3.63,;10.9,-5.18,;12.26,-5.88,;11.02,-6.79,;11.49,-8.25,;13.03,-8.24,;14.06,-9.39,;15.56,-9.07,;16.04,-7.61,;15.01,-6.46,;13.52,-6.79,;9.43,-3.12,;8.15,-3.96,;8.17,-5.43,;6.76,-3.28,;5.47,-4.12,;5.46,-5.67,;4.44,-6.95,;3.04,-6.37,;1.53,-6.79,;2.74,-5.52,;4.05,-6.01,;2.72,-4.03,;4.08,-3.55,;3.02,-4.78,;12.1,-2.95,;12.07,-1.57,;13.48,-3.63,;14.76,-2.78,;14.67,-1.25,;15.43,.09,;14.65,1.43,;16.98,.11,;16.14,-3.47,;17.43,-2.62,;17.34,-1.25,;18.6,-.23,;20,-.92,;20.1,-2.46,;18.81,-3.31,)|
Show InChI InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33-/m1/s1
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n/an/a 186n/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)		BDBM50061990
PNG
((R)-3-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1...)
Show SMILES C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(O)=O)Cc1ccccc1 |wU:1.13,29.33,wD:1.0,TLB:15:16:18:21.22.20,THB:23:24:18:21.22.20,23:21:18:16.24.25,20:21:16:19.18.25,20:19:16:21.23.22,(10.8,-2.25,;10.81,-3.63,;10.9,-5.18,;12.26,-5.88,;11.02,-6.79,;11.49,-8.25,;13.03,-8.24,;14.06,-9.39,;15.56,-9.07,;16.04,-7.61,;15.01,-6.46,;13.52,-6.79,;9.43,-3.12,;8.15,-3.96,;8.17,-5.43,;6.76,-3.28,;5.47,-4.12,;5.46,-5.67,;4.44,-6.95,;3.04,-6.37,;1.53,-6.79,;2.74,-5.52,;4.05,-6.01,;2.72,-4.03,;4.08,-3.55,;3.02,-4.78,;12.1,-2.95,;12.07,-1.57,;13.48,-3.63,;14.76,-2.78,;14.67,-1.25,;15.43,.09,;14.65,1.43,;16.98,.11,;16.14,-3.47,;17.43,-2.62,;17.34,-1.25,;18.6,-.23,;20,-.92,;20.1,-2.46,;18.81,-3.31,)|
Show InChI InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33-/m1/s1
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n/an/a 9.30n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex

J Med Chem 41: 38-45 (1998)


Article DOI: 10.1021/jm970065l
BindingDB Entry DOI: 10.7270/Q2GT5NV6
More data for this
Ligand-Target Pair