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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 412.4
BDBM50019260

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholecystokinin


(RAT)
BDBM50019260
PNG
(1H-Indole-2-carboxylic acid [5-(2-fluoro-phenyl)-2...)
Show SMILES Fc1ccccc1C1=NC(NC(=O)c2cc3ccccc3[nH]2)C(=O)Nc2ccccc12 |t:8|
Show InChI InChI=1S/C24H17FN4O2/c25-17-10-4-2-8-15(17)21-16-9-3-6-12-19(16)27-24(31)22(28-21)29-23(30)20-13-14-7-1-5-11-18(14)26-20/h1-13,22,26H,(H,27,31)(H,29,30)
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Article
PubMed
2.10n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)


Article DOI: 10.1073/pnas.83.13.4918
BindingDB Entry DOI: 10.7270/Q2445K05
More data for this
Ligand-Target Pair
GABA(A) receptor-associated protein


(GUINEA PIG)
BDBM50019260
PNG
(1H-Indole-2-carboxylic acid [5-(2-fluoro-phenyl)-2...)
Show SMILES Fc1ccccc1C1=NC(NC(=O)c2cc3ccccc3[nH]2)C(=O)Nc2ccccc12 |t:8|
Show InChI InChI=1S/C24H17FN4O2/c25-17-10-4-2-8-15(17)21-16-9-3-6-12-19(16)27-24(31)22(28-21)29-23(30)20-13-14-7-1-5-11-18(14)26-20/h1-13,22,26H,(H,27,31)(H,29,30)
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3.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 83: 4918-22 (1986)


Article DOI: 10.1073/pnas.83.13.4918
BindingDB Entry DOI: 10.7270/Q2445K05
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50019260
PNG
(1H-Indole-2-carboxylic acid [5-(2-fluoro-phenyl)-2...)
Show SMILES Fc1ccccc1C1=NC(NC(=O)c2cc3ccccc3[nH]2)C(=O)Nc2ccccc12 |t:8|
Show InChI InChI=1S/C24H17FN4O2/c25-17-10-4-2-8-15(17)21-16-9-3-6-12-19(16)27-24(31)22(28-21)29-23(30)20-13-14-7-1-5-11-18(14)26-20/h1-13,22,26H,(H,27,31)(H,29,30)
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n/an/a 2.09n/an/an/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Binding affinity against cholecystokinin type A receptor of rat pancreas


J Med Chem 37: 3639-54 (1994)


BindingDB Entry DOI: 10.7270/Q2SB46ZR
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A


(RAT)
BDBM50019260
PNG
(1H-Indole-2-carboxylic acid [5-(2-fluoro-phenyl)-2...)
Show SMILES Fc1ccccc1C1=NC(NC(=O)c2cc3ccccc3[nH]2)C(=O)Nc2ccccc12 |t:8|
Show InChI InChI=1S/C24H17FN4O2/c25-17-10-4-2-8-15(17)21-16-9-3-6-12-19(16)27-24(31)22(28-21)29-23(30)20-13-14-7-1-5-11-18(14)26-20/h1-13,22,26H,(H,27,31)(H,29,30)
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n/an/a 2.10n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue


J Med Chem 31: 2235-46 (1989)


BindingDB Entry DOI: 10.7270/Q2PG1S9K
More data for this
Ligand-Target Pair
Cholecystokinin receptor type A/Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50019260
PNG
(1H-Indole-2-carboxylic acid [5-(2-fluoro-phenyl)-2...)
Show SMILES Fc1ccccc1C1=NC(NC(=O)c2cc3ccccc3[nH]2)C(=O)Nc2ccccc12 |t:8|
Show InChI InChI=1S/C24H17FN4O2/c25-17-10-4-2-8-15(17)21-16-9-3-6-12-19(16)27-24(31)22(28-21)29-23(30)20-13-14-7-1-5-11-18(14)26-20/h1-13,22,26H,(H,27,31)(H,29,30)
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MMDB

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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Half-maximal inhibition of [125I]-CCK-8(+) binding to cholecystokinin receptor from guinea pig brain tissue


J Med Chem 31: 2235-46 (1989)


BindingDB Entry DOI: 10.7270/Q2PG1S9K
More data for this
Ligand-Target Pair
Gastrin/cholecystokinin type B receptor


(Homo sapiens (Human))
BDBM50019260
PNG
(1H-Indole-2-carboxylic acid [5-(2-fluoro-phenyl)-2...)
Show SMILES Fc1ccccc1C1=NC(NC(=O)c2cc3ccccc3[nH]2)C(=O)Nc2ccccc12 |t:8|
Show InChI InChI=1S/C24H17FN4O2/c25-17-10-4-2-8-15(17)21-16-9-3-6-12-19(16)27-24(31)22(28-21)29-23(30)20-13-14-7-1-5-11-18(14)26-20/h1-13,22,26H,(H,27,31)(H,29,30)
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n/an/a 4.60E+3n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands


J Med Chem 31: 2235-46 (1989)


BindingDB Entry DOI: 10.7270/Q2PG1S9K
More data for this
Ligand-Target Pair