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BDBM50004490 CCK7 analogue::CHEMBL412238::N-(1-Carbamoyl-2-phenyl-ethyl)-3-(2-{3-(1H-indol-3-yl)-2-[methyl-(2-{2-[3-(4-sulfonyl-oxy-phenyl)-propionylamino]-hexanoylamino}-acetyl)-amino]-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)[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=CNWXJSZWVGJITL-HECCNADXSA-N

Data: 3 IC50  1 EC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50004490   
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))
BDBM50004490
PNG
(CCK7 analogue | CHEMBL412238 | 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)[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/C48H62N8O13S/c1-5-6-15-36(52-41(57)22-19-30-17-20-33(21-18-30)69-70(66,67)68)45(62)51-28-42(58)53-39(25-32-27-50-35-16-11-10-14-34(32)35)48(65)56(4)40(23-29(2)3)47(64)55-38(26-43(59)60)46(63)54-37(44(49)61)24-31-12-8-7-9-13-31/h7-14,16-18,20-21,27,29,36-40,50H,5-6,15,19,22-26,28H2,1-4H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,63)(H,55,64)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
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n/an/an/an/a 15n/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitor 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)
BDBM50004490
PNG
(CCK7 analogue | CHEMBL412238 | 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)[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/C48H62N8O13S/c1-5-6-15-36(52-41(57)22-19-30-17-20-33(21-18-30)69-70(66,67)68)45(62)51-28-42(58)53-39(25-32-27-50-35-16-11-10-14-34(32)35)48(65)56(4)40(23-29(2)3)47(64)55-38(26-43(59)60)46(63)54-37(44(49)61)24-31-12-8-7-9-13-31/h7-14,16-18,20-21,27,29,36-40,50H,5-6,15,19,22-26,28H2,1-4H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,63)(H,55,64)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
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n/an/a 140n/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))
BDBM50004490
PNG
(CCK7 analogue | CHEMBL412238 | 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)[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/C48H62N8O13S/c1-5-6-15-36(52-41(57)22-19-30-17-20-33(21-18-30)69-70(66,67)68)45(62)51-28-42(58)53-39(25-32-27-50-35-16-11-10-14-34(32)35)48(65)56(4)40(23-29(2)3)47(64)55-38(26-43(59)60)46(63)54-37(44(49)61)24-31-12-8-7-9-13-31/h7-14,16-18,20-21,27,29,36-40,50H,5-6,15,19,22-26,28H2,1-4H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,63)(H,55,64)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
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n/an/a 0.240n/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
Cholecystokinin A receptor


(Cavia porcellus)
BDBM50004490
PNG
(CCK7 analogue | CHEMBL412238 | 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)[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/C48H62N8O13S/c1-5-6-15-36(52-41(57)22-19-30-17-20-33(21-18-30)69-70(66,67)68)45(62)51-28-42(58)53-39(25-32-27-50-35-16-11-10-14-34(32)35)48(65)56(4)40(23-29(2)3)47(64)55-38(26-43(59)60)46(63)54-37(44(49)61)24-31-12-8-7-9-13-31/h7-14,16-18,20-21,27,29,36-40,50H,5-6,15,19,22-26,28H2,1-4H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,63)(H,55,64)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
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n/an/a 140n/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