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SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(O)=O)Cc1ccc(N)c(I)c1

InChI Key: InChIKey=YMNQSYWYYQDKJU-FKRPALPOSA-N

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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 = 50285623   
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
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50285623
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)Cc1ccc(N)c(I)c1 |wU:1.0,wD:29.33,1.13,TLB:22:21:25:18.17.16,22:17:20.21.23:25,THB:16:17:20:23.24.25,16:24:20:18.22.17,15:16:20.21.23:25,(8.02,-5.46,;9.37,-6.2,;10.7,-5.42,;10.68,-3.88,;11.96,-4.76,;13.17,-3.83,;12.66,-2.38,;13.41,-1.04,;12.62,.28,;11.08,.25,;10.33,-1.09,;11.13,-2.4,;9.4,-7.74,;8.09,-8.54,;8.12,-10.08,;6.74,-7.8,;5.46,-8.64,;5.45,-10.17,;4.05,-10.52,;2.72,-10.03,;1.53,-11.3,;3.03,-10.88,;4.43,-11.45,;3.02,-9.29,;4.06,-8.06,;2.72,-8.54,;10.47,-7.28,;12.01,-7.27,;10.51,-8.82,;11.86,-9.56,;11.89,-11.1,;10.57,-11.9,;10.61,-13.44,;9.22,-11.17,;13.17,-8.76,;14.52,-9.5,;14.55,-11.04,;15.9,-11.78,;17.22,-10.99,;18.57,-11.73,;17.18,-9.44,;18.5,-8.64,;15.83,-8.7,)|
Show InChI InChI=1S/C33H39IN4O5/c1-33(16-23-17-36-28-5-3-2-4-25(23)28,38-32(42)43-30-21-9-19-8-20(11-21)12-22(30)10-19)31(41)37-24(15-29(39)40)13-18-6-7-27(35)26(34)14-18/h2-7,14,17,19-22,24,30,36H,8-13,15-16,35H2,1H3,(H,37,41)(H,38,42)(H,39,40)/t19?,20?,21?,22?,24-,30?,33-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]-PD 142308 to CCK-B receptor was determined


Bioorg Med Chem Lett 5: 2501-2506 (1995)


Article DOI: 10.1016/0960-894X(95)00435-V
BindingDB Entry DOI: 10.7270/Q2DZ08SM
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(MOUSE)
BDBM50285623
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)Cc1ccc(N)c(I)c1 |wU:1.0,wD:29.33,1.13,TLB:22:21:25:18.17.16,22:17:20.21.23:25,THB:16:17:20:23.24.25,16:24:20:18.22.17,15:16:20.21.23:25,(8.02,-5.46,;9.37,-6.2,;10.7,-5.42,;10.68,-3.88,;11.96,-4.76,;13.17,-3.83,;12.66,-2.38,;13.41,-1.04,;12.62,.28,;11.08,.25,;10.33,-1.09,;11.13,-2.4,;9.4,-7.74,;8.09,-8.54,;8.12,-10.08,;6.74,-7.8,;5.46,-8.64,;5.45,-10.17,;4.05,-10.52,;2.72,-10.03,;1.53,-11.3,;3.03,-10.88,;4.43,-11.45,;3.02,-9.29,;4.06,-8.06,;2.72,-8.54,;10.47,-7.28,;12.01,-7.27,;10.51,-8.82,;11.86,-9.56,;11.89,-11.1,;10.57,-11.9,;10.61,-13.44,;9.22,-11.17,;13.17,-8.76,;14.52,-9.5,;14.55,-11.04,;15.9,-11.78,;17.22,-10.99,;18.57,-11.73,;17.18,-9.44,;18.5,-8.64,;15.83,-8.7,)|
Show InChI InChI=1S/C33H39IN4O5/c1-33(16-23-17-36-28-5-3-2-4-25(23)28,38-32(42)43-30-21-9-19-8-20(11-21)12-22(30)10-19)31(41)37-24(15-29(39)40)13-18-6-7-27(35)26(34)14-18/h2-7,14,17,19-22,24,30,36H,8-13,15-16,35H2,1H3,(H,37,41)(H,38,42)(H,39,40)/t19?,20?,21?,22?,24-,30?,33-/m1/s1
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0.520n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-B receptor in mouse cerebral cortex membrane using [125I]bolton assay


Bioorg Med Chem Lett 5: 2501-2506 (1995)


Article DOI: 10.1016/0960-894X(95)00435-V
BindingDB Entry DOI: 10.7270/Q2DZ08SM
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50285623
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)Cc1ccc(N)c(I)c1 |wU:1.0,wD:29.33,1.13,TLB:22:21:25:18.17.16,22:17:20.21.23:25,THB:16:17:20:23.24.25,16:24:20:18.22.17,15:16:20.21.23:25,(8.02,-5.46,;9.37,-6.2,;10.7,-5.42,;10.68,-3.88,;11.96,-4.76,;13.17,-3.83,;12.66,-2.38,;13.41,-1.04,;12.62,.28,;11.08,.25,;10.33,-1.09,;11.13,-2.4,;9.4,-7.74,;8.09,-8.54,;8.12,-10.08,;6.74,-7.8,;5.46,-8.64,;5.45,-10.17,;4.05,-10.52,;2.72,-10.03,;1.53,-11.3,;3.03,-10.88,;4.43,-11.45,;3.02,-9.29,;4.06,-8.06,;2.72,-8.54,;10.47,-7.28,;12.01,-7.27,;10.51,-8.82,;11.86,-9.56,;11.89,-11.1,;10.57,-11.9,;10.61,-13.44,;9.22,-11.17,;13.17,-8.76,;14.52,-9.5,;14.55,-11.04,;15.9,-11.78,;17.22,-10.99,;18.57,-11.73,;17.18,-9.44,;18.5,-8.64,;15.83,-8.7,)|
Show InChI InChI=1S/C33H39IN4O5/c1-33(16-23-17-36-28-5-3-2-4-25(23)28,38-32(42)43-30-21-9-19-8-20(11-21)12-22(30)10-19)31(41)37-24(15-29(39)40)13-18-6-7-27(35)26(34)14-18/h2-7,14,17,19-22,24,30,36H,8-13,15-16,35H2,1H3,(H,37,41)(H,38,42)(H,39,40)/t19?,20?,21?,22?,24-,30?,33-/m1/s1
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Article
158n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards CCK-A receptor in rat pancreas membrane using Hunter labelled CCK-8S assay


Bioorg Med Chem Lett 5: 2501-2506 (1995)


Article DOI: 10.1016/0960-894X(95)00435-V
BindingDB Entry DOI: 10.7270/Q2DZ08SM
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50285623
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)Cc1ccc(N)c(I)c1 |wU:1.0,wD:29.33,1.13,TLB:22:21:25:18.17.16,22:17:20.21.23:25,THB:16:17:20:23.24.25,16:24:20:18.22.17,15:16:20.21.23:25,(8.02,-5.46,;9.37,-6.2,;10.7,-5.42,;10.68,-3.88,;11.96,-4.76,;13.17,-3.83,;12.66,-2.38,;13.41,-1.04,;12.62,.28,;11.08,.25,;10.33,-1.09,;11.13,-2.4,;9.4,-7.74,;8.09,-8.54,;8.12,-10.08,;6.74,-7.8,;5.46,-8.64,;5.45,-10.17,;4.05,-10.52,;2.72,-10.03,;1.53,-11.3,;3.03,-10.88,;4.43,-11.45,;3.02,-9.29,;4.06,-8.06,;2.72,-8.54,;10.47,-7.28,;12.01,-7.27,;10.51,-8.82,;11.86,-9.56,;11.89,-11.1,;10.57,-11.9,;10.61,-13.44,;9.22,-11.17,;13.17,-8.76,;14.52,-9.5,;14.55,-11.04,;15.9,-11.78,;17.22,-10.99,;18.57,-11.73,;17.18,-9.44,;18.5,-8.64,;15.83,-8.7,)|
Show InChI InChI=1S/C33H39IN4O5/c1-33(16-23-17-36-28-5-3-2-4-25(23)28,38-32(42)43-30-21-9-19-8-20(11-21)12-22(30)10-19)31(41)37-24(15-29(39)40)13-18-6-7-27(35)26(34)14-18/h2-7,14,17,19-22,24,30,36H,8-13,15-16,35H2,1H3,(H,37,41)(H,38,42)(H,39,40)/t19?,20?,21?,22?,24-,30?,33-/m1/s1
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Article
n/an/an/a 0.25n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The equilibrium binding constant to guinea pig cerebral cortex membranes was measured


Bioorg Med Chem Lett 5: 2501-2506 (1995)


Article DOI: 10.1016/0960-894X(95)00435-V
BindingDB Entry DOI: 10.7270/Q2DZ08SM
More data for this
Ligand-Target Pair