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BDBM50004475 CCK7 analogue::CHEMBL439591::N-(1-Carbamoyl-2-phenyl-ethyl)-3-{2-[3-(1H-indol-3-yl)-2-(2-{2-[3-(4-sulfonyl-oxy-phenyl)-propionylamino]-hexanoylamino}-acetylamino)-propionylamino]-4-methyl-pentanoylamino}-succinamic acid

SMILES: CCCC[C@H](NC(=O)CCc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=ZYFZAOVAALGAJO-MQDBWYGVSA-N

Data: 3 IC50  1 EC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50004475   
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


(Homo sapiens (human))
BDBM50004475
PNG
(CCK7 analogue | CHEMBL439591 | N-(1-Carbamoyl-2-ph...)
Show SMILES CCCC[C@H](NC(=O)CCc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H60N8O13S/c1-4-5-14-35(51-40(56)21-18-29-16-19-32(20-17-29)68-69(65,66)67)44(61)50-27-41(57)52-38(24-31-26-49-34-15-10-9-13-33(31)34)46(63)54-37(22-28(2)3)45(62)55-39(25-42(58)59)47(64)53-36(43(48)60)23-30-11-7-6-8-12-30/h6-13,15-17,19-20,26,28,35-39,49H,4-5,14,18,21-25,27H2,1-3H3,(H2,48,60)(H,50,61)(H,51,56)(H,52,57)(H,53,64)(H,54,63)(H,55,62)(H,58,59)(H,65,66,67)/t35-,36-,37-,38-,39-/m0/s1
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n/an/an/an/a 3.70n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Thermodynamic dissociation constant of compound for mutant T46N E. coli dihydrofolate reductase


J Med Chem 35: 2919-28 (1992)


Article DOI: 10.1021/jm00094a001
BindingDB Entry DOI: 10.7270/Q2W66JRH
More data for this
Ligand-Target Pair
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50004475
PNG
(CCK7 analogue | CHEMBL439591 | N-(1-Carbamoyl-2-ph...)
Show SMILES CCCC[C@H](NC(=O)CCc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H60N8O13S/c1-4-5-14-35(51-40(56)21-18-29-16-19-32(20-17-29)68-69(65,66)67)44(61)50-27-41(57)52-38(24-31-26-49-34-15-10-9-13-33(31)34)46(63)54-37(22-28(2)3)45(62)55-39(25-42(58)59)47(64)53-36(43(48)60)23-30-11-7-6-8-12-30/h6-13,15-17,19-20,26,28,35-39,49H,4-5,14,18,21-25,27H2,1-3H3,(H2,48,60)(H,50,61)(H,51,56)(H,52,57)(H,53,64)(H,54,63)(H,55,62)(H,58,59)(H,65,66,67)/t35-,36-,37-,38-,39-/m0/s1
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n/an/a 4.70n/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 A receptor


(Cavia porcellus)
BDBM50004475
PNG
(CCK7 analogue | CHEMBL439591 | N-(1-Carbamoyl-2-ph...)
Show SMILES CCCC[C@H](NC(=O)CCc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H60N8O13S/c1-4-5-14-35(51-40(56)21-18-29-16-19-32(20-17-29)68-69(65,66)67)44(61)50-27-41(57)52-38(24-31-26-49-34-15-10-9-13-33(31)34)46(63)54-37(22-28(2)3)45(62)55-39(25-42(58)59)47(64)53-36(43(48)60)23-30-11-7-6-8-12-30/h6-13,15-17,19-20,26,28,35-39,49H,4-5,14,18,21-25,27H2,1-3H3,(H2,48,60)(H,50,61)(H,51,56)(H,52,57)(H,53,64)(H,54,63)(H,55,62)(H,58,59)(H,65,66,67)/t35-,36-,37-,38-,39-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for its binding affinity towards cholecystokinin type A receptor of guinea pig pancreas


J Med Chem 35: 2919-28 (1992)


Article DOI: 10.1021/jm00094a001
BindingDB Entry DOI: 10.7270/Q2W66JRH
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (human))
BDBM50004475
PNG
(CCK7 analogue | CHEMBL439591 | N-(1-Carbamoyl-2-ph...)
Show SMILES CCCC[C@H](NC(=O)CCc1ccc(OS(O)(=O)=O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C47H60N8O13S/c1-4-5-14-35(51-40(56)21-18-29-16-19-32(20-17-29)68-69(65,66)67)44(61)50-27-41(57)52-38(24-31-26-49-34-15-10-9-13-33(31)34)46(63)54-37(22-28(2)3)45(62)55-39(25-42(58)59)47(64)53-36(43(48)60)23-30-11-7-6-8-12-30/h6-13,15-17,19-20,26,28,35-39,49H,4-5,14,18,21-25,27H2,1-3H3,(H2,48,60)(H,50,61)(H,51,56)(H,52,57)(H,53,64)(H,54,63)(H,55,62)(H,58,59)(H,65,66,67)/t35-,36-,37-,38-,39-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex


J Med Chem 35: 2919-28 (1992)


Article DOI: 10.1021/jm00094a001
BindingDB Entry DOI: 10.7270/Q2W66JRH
More data for this
Ligand-Target Pair