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BDBM50073729 (R)-3-[(S)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionylamino]-4-phenyl-butyric acid::CHEMBL356898::PD-140548

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

InChI Key: InChIKey=PGOLWKTUHWHYJS-KUAXMQRVSA-N

Data: 1 KI  6 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 7 hits for monomerid = 50073729   
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)
BDBM50073729
PNG
((R)-3-[(S)-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
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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245n/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)


Article DOI: 10.1021/jm00087a011
BindingDB Entry DOI: 10.7270/Q26H4KM8
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50073729
PNG
((R)-3-[(S)-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
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 26n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.


Bioorg Med Chem Lett 3: 2805-2810 (1993)


Article DOI: 10.1016/S0960-894X(01)80769-1
BindingDB Entry DOI: 10.7270/Q29Z94TW
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50073729
PNG
((R)-3-[(S)-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
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 2.80n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of [3H]-propionyl-CCK-8 binding to rat pancreas cholecystokinin-A (CCK-A) receptor


Bioorg Med Chem Lett 9: 43-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00677-5
BindingDB Entry DOI: 10.7270/Q2XP743J
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(MOUSE)
BDBM50073729
PNG
((R)-3-[(S)-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
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 259n/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)
BDBM50073729
PNG
((R)-3-[(S)-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
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 2.80n/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)
BDBM50073729
PNG
((R)-3-[(S)-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
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 0.150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


Bioorg Med Chem Lett 3: 2805-2810 (1993)


Article DOI: 10.1016/S0960-894X(01)80769-1
BindingDB Entry DOI: 10.7270/Q29Z94TW
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(MOUSE)
BDBM50073729
PNG
((R)-3-[(S)-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
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 259n/an/an/an/an/an/a



Instituto de Química Médica (CSIC)

Curated by ChEMBL


Assay Description
Inhibition of [3H]-propionyl-CCK-8 binding to mouse cerebral cortex membrane cholecystokinin-B (CCK-B) receptor


Bioorg Med Chem Lett 9: 43-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00677-5
BindingDB Entry DOI: 10.7270/Q2XP743J
More data for this
Ligand-Target Pair