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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin receptor' and Ligand = 'BDBM50343722'   
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 receptor


(Homo sapiens (Human))
BDBM50343722
PNG
(3-(4-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-(2...)
Show SMILES Cc1ccc(c(F)c1)-c1nc(ncc1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)
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UniChem
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n/an/a 0.0340n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 21: 2911-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.069
BindingDB Entry DOI: 10.7270/Q2TB177X
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50343722
PNG
(3-(4-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-(2...)
Show SMILES Cc1ccc(c(F)c1)-c1nc(ncc1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of CCK2 receptor


Bioorg Med Chem Lett 21: 2911-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.069
BindingDB Entry DOI: 10.7270/Q2TB177X
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Mus musculus)
BDBM50343722
PNG
(3-(4-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-(2...)
Show SMILES Cc1ccc(c(F)c1)-c1nc(ncc1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)
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n/an/an/an/a 0.120n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Agonist activity at mouse CCK1 receptor expressed in CHO Flip cells assessed as increase in radio labeled inositol phosphate accumulation by Wallac m...


Bioorg Med Chem Lett 21: 2911-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.069
BindingDB Entry DOI: 10.7270/Q2TB177X
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50343722
PNG
(3-(4-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-(2...)
Show SMILES Cc1ccc(c(F)c1)-c1nc(ncc1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)
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n/an/an/an/a 0.0650n/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac m...


Bioorg Med Chem Lett 21: 2911-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.069
BindingDB Entry DOI: 10.7270/Q2TB177X
More data for this
Ligand-Target Pair