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BDBM50040523 (S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-(3-o-tolyl-ureido)-hexanoyl]-methyl-amino}-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid::CHEMBL156559

SMILES: CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C

InChI Key: InChIKey=KONMZUWCOVKBMG-ZYADHFCISA-N

Data: 10 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 10 hits for monomerid = 50040523   
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 A receptor


(Cavia porcellus)
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig pancreas.


J Med Chem 35: 2007-14 (1992)


Article DOI: 10.1021/jm00089a010
BindingDB Entry DOI: 10.7270/Q21J9BDC
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


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


J Med Chem 33: 2950-2 (1990)


Article DOI: 10.1021/jm00173a006
BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas


J Med Chem 37: 309-13 (1994)


Article DOI: 10.1021/jm00028a015
BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas


J Med Chem 37: 630-5 (1994)


Article DOI: 10.1021/jm00031a013
BindingDB Entry DOI: 10.7270/Q23X878C
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Concentration required to inhibit 50% of specific binding to Cholecystokinin type B receptor in guinea pig cortex using [125I]Bolton-Hunter CCK-8


J Med Chem 37: 309-13 (1994)


Article DOI: 10.1021/jm00028a015
BindingDB Entry DOI: 10.7270/Q2445N4S
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex


J Med Chem 37: 630-5 (1994)


Article DOI: 10.1021/jm00031a013
BindingDB Entry DOI: 10.7270/Q23X878C
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


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


J Med Chem 33: 2950-2 (1990)


Article DOI: 10.1021/jm00173a006
BindingDB Entry DOI: 10.7270/Q2M32WCP
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex


J Med Chem 35: 2007-14 (1992)


Article DOI: 10.1021/jm00089a010
BindingDB Entry DOI: 10.7270/Q21J9BDC
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex


J Med Chem 37: 630-5 (1994)


Article DOI: 10.1021/jm00031a013
BindingDB Entry DOI: 10.7270/Q23X878C
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50040523
PNG
((S)-3-{[(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1...)
Show SMILES CN([C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@H](CCCCNC(=O)Nc1ccccc1C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H56N8O9/c1-27-15-9-11-19-31(27)50-42(59)46-22-14-13-21-33(41(58)52(5)36(25-37(53)54)40(57)49-34(38(45)55)23-28-16-7-6-8-17-28)48-39(56)35(51-43(60)61-44(2,3)4)24-29-26-47-32-20-12-10-18-30(29)32/h6-12,15-20,26,33-36,47H,13-14,21-25H2,1-5H3,(H2,45,55)(H,48,56)(H,49,57)(H,51,60)(H,53,54)(H2,46,50,59)/t33-,34-,35-,36-/m0/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas


J Med Chem 37: 630-5 (1994)


Article DOI: 10.1021/jm00031a013
BindingDB Entry DOI: 10.7270/Q23X878C
More data for this
Ligand-Target Pair