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Compile Data Set for Download or QSAR

Found 286 hits with Last Name = 'mcdonnell' and Initial = 'pa'   
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
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.220n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50160851
PNG
(4-[4-(2,6,8,10-Tetraoxo-1,7,9-triaza-spiro[4.5]dec...)
Show SMILES OC(=O)c1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C20H15N3O7/c24-15-9-10-20(17(27)21-19(29)22-18(20)28)23(15)12-3-7-14(8-4-12)30-13-5-1-11(2-6-13)16(25)26/h1-8H,9-10H2,(H,25,26)(H2,21,22,27,28,29)
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0.230n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50160843
PNG
(1-[4-(4-Phenoxy-phenoxy)-phenyl]-1,7,9-triaza-spir...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccc(Oc4ccccc4)cc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C25H19N3O6/c29-21-14-15-25(22(30)26-24(32)27-23(25)31)28(21)16-6-8-18(9-7-16)34-20-12-10-19(11-13-20)33-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,26,27,30,31,32)
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0.330n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.400n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.400n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50160855
PNG
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)
Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27)
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0.430n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.520n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase 13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.540n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase 13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.540n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for matrix metalloproteinase 13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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0.550n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50160855
PNG
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)
Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27)
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0.720n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50160851
PNG
(4-[4-(2,6,8,10-Tetraoxo-1,7,9-triaza-spiro[4.5]dec...)
Show SMILES OC(=O)c1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C20H15N3O7/c24-15-9-10-20(17(27)21-19(29)22-18(20)28)23(15)12-3-7-14(8-4-12)30-13-5-1-11(2-6-13)16(25)26/h1-8H,9-10H2,(H,25,26)(H2,21,22,27,28,29)
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0.720n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50160852
PNG
(4-ethyl-1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4....)
Show SMILES CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H19N3O5/c1-2-13-12-17(25)24(21(13)18(26)22-20(28)23-19(21)27)14-8-10-16(11-9-14)29-15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H2,22,23,26,27,28)
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0.870n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50160855
PNG
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)
Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27)
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0.950n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50160849
PNG
(4-[4-(2,6,8,10-Tetraoxo-1,7,9-triaza-spiro[4.5]dec...)
Show SMILES COC(=O)c1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C21H17N3O7/c1-30-17(26)12-2-6-14(7-3-12)31-15-8-4-13(5-9-15)24-16(25)10-11-21(24)18(27)22-20(29)23-19(21)28/h2-9H,10-11H2,1H3,(H2,22,23,27,28,29)
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1.20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50160847
PNG
(1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4.5]decane...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccccc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C19H15N3O5/c23-15-10-11-19(16(24)20-18(26)21-17(19)25)22(15)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,20,21,24,25,26)
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1.60n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50160843
PNG
(1-[4-(4-Phenoxy-phenoxy)-phenyl]-1,7,9-triaza-spir...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccc(Oc4ccccc4)cc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C25H19N3O6/c29-21-14-15-25(22(30)26-24(32)27-23(25)31)28(21)16-6-8-18(9-7-16)34-20-12-10-19(11-13-20)33-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,26,27,30,31,32)
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1.80n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50160848
PNG
(1-[4-(3-Methoxy-phenoxy)-phenyl]-1,7,9-triaza-spir...)
Show SMILES COc1cccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)c1
Show InChI InChI=1S/C20H17N3O6/c1-28-14-3-2-4-15(11-14)29-13-7-5-12(6-8-13)23-16(24)9-10-20(23)17(25)21-19(27)22-18(20)26/h2-8,11H,9-10H2,1H3,(H2,21,22,25,26,27)
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1.90n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50160843
PNG
(1-[4-(4-Phenoxy-phenoxy)-phenyl]-1,7,9-triaza-spir...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccc(Oc4ccccc4)cc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C25H19N3O6/c29-21-14-15-25(22(30)26-24(32)27-23(25)31)28(21)16-6-8-18(9-7-16)34-20-12-10-19(11-13-20)33-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,26,27,30,31,32)
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1.90n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50192462
PNG
((S)-2-(2,3-bis(2-chlorobenzyloxy)phenyl)-2-hydroxy...)
Show SMILES O[C@H](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
Show InChI InChI=1S/C22H18Cl2O5/c23-17-9-3-1-6-14(17)12-28-19-11-5-8-16(20(25)22(26)27)21(19)29-13-15-7-2-4-10-18(15)24/h1-11,20,25H,12-13H2,(H,26,27)/t20-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to ap2


J Med Chem 49: 5013-7 (2006)


Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50160851
PNG
(4-[4-(2,6,8,10-Tetraoxo-1,7,9-triaza-spiro[4.5]dec...)
Show SMILES OC(=O)c1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C20H15N3O7/c24-15-9-10-20(17(27)21-19(29)22-18(20)28)23(15)12-3-7-14(8-4-12)30-13-5-1-11(2-6-13)16(25)26/h1-8H,9-10H2,(H,25,26)(H2,21,22,27,28,29)
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2.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50192463
PNG
(2-(2,3-bis(2-chlorobenzyloxy)phenyl)acetic acid | ...)
Show SMILES OC(=O)Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
Show InChI InChI=1S/C22H18Cl2O4/c23-18-9-3-1-6-16(18)13-27-20-11-5-8-15(12-21(25)26)22(20)28-14-17-7-2-4-10-19(17)24/h1-11H,12-14H2,(H,25,26)
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human kFABP


J Med Chem 49: 5013-7 (2006)


Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50160849
PNG
(4-[4-(2,6,8,10-Tetraoxo-1,7,9-triaza-spiro[4.5]dec...)
Show SMILES COC(=O)c1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C21H17N3O7/c1-30-17(26)12-2-6-14(7-3-12)31-15-8-4-13(5-9-15)24-16(25)10-11-21(24)18(27)22-20(29)23-19(21)28/h2-9H,10-11H2,1H3,(H2,22,23,27,28,29)
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4.20n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445214
PNG
(CHEMBL3104636)
Show SMILES CC(C)(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)20-37-18-16-30(17-19-37)21-38(26-10-6-4-8-24(26)30)27-11-7-5-9-25(27)36-28(39)35-22-12-14-23(15-13-22)40-31(32,33)34/h4-15H,16-21H2,1-3H3,(H2,35,36,39)
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4.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445208
PNG
(CHEMBL3105199)
Show SMILES CC(C)(C)CN1CCC2(CC1)CCN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc21
Show InChI InChI=1S/C32H37F3N4O2/c1-30(2,3)22-38-19-16-31(17-20-38)18-21-39(27-10-6-4-8-25(27)31)28-11-7-5-9-26(28)37-29(40)36-23-12-14-24(15-13-23)41-32(33,34)35/h4-15H,16-22H2,1-3H3,(H2,36,37,40)
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4.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50160847
PNG
(1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4.5]decane...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccccc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C19H15N3O5/c23-15-10-11-19(16(24)20-18(26)21-17(19)25)22(15)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,20,21,24,25,26)
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4.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-9


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50160847
PNG
(1-(4-phenoxy-phenyl)-1,7,9-triaza-spiro[4.5]decane...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccccc3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C19H15N3O5/c23-15-10-11-19(16(24)20-18(26)21-17(19)25)22(15)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,20,21,24,25,26)
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4.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50160849
PNG
(4-[4-(2,6,8,10-Tetraoxo-1,7,9-triaza-spiro[4.5]dec...)
Show SMILES COC(=O)c1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C21H17N3O7/c1-30-17(26)12-2-6-14(7-3-12)31-15-8-4-13(5-9-15)24-16(25)10-11-21(24)18(27)22-20(29)23-19(21)28/h2-9H,10-11H2,1H3,(H2,22,23,27,28,29)
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4.70n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-2


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445201
PNG
(CHEMBL3105201)
Show SMILES CC(C)(C)CN1CCC2(C1)CN(c1ccccc21)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C30H33F3N4O2/c1-28(2,3)18-36-17-16-29(19-36)20-37(25-10-6-4-8-23(25)29)26-11-7-5-9-24(26)35-27(38)34-21-12-14-22(15-13-21)39-30(31,32)33/h4-15H,16-20H2,1-3H3,(H2,34,35,38)
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5.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50160850
PNG
(1-[4-(Benzo[1,3]dioxol-5-yloxy)-phenyl]-1,7,9-tria...)
Show SMILES O=C1CCC2(N1c1ccc(Oc3ccc4OCOc4c3)cc1)C(=O)NC(=O)NC2=O
Show InChI InChI=1S/C20H15N3O7/c24-16-7-8-20(17(25)21-19(27)22-18(20)26)23(16)11-1-3-12(4-2-11)30-13-5-6-14-15(9-13)29-10-28-14/h1-6,9H,7-8,10H2,(H2,21,22,25,26,27)
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5.80n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445213
PNG
(CHEMBL3104624)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCCCC3)c3ccccc23)cc1
Show InChI InChI=1S/C27H26F3N3O2/c28-27(29,30)35-20-14-12-19(13-15-20)31-25(34)32-22-9-3-5-11-24(22)33-18-26(16-6-1-7-17-26)21-8-2-4-10-23(21)33/h2-5,8-15H,1,6-7,16-18H2,(H2,31,32,34)
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5.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50429537
PNG
(CHEMBL2333770)
Show SMILES CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445211
PNG
(CHEMBL3103636)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCCC3)c3ccccc23)cc1
Show InChI InChI=1S/C26H24F3N3O2/c27-26(28,29)34-19-13-11-18(12-14-19)30-24(33)31-21-8-2-4-10-23(21)32-17-25(15-5-6-16-25)20-7-1-3-9-22(20)32/h1-4,7-14H,5-6,15-17H2,(H2,30,31,33)
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6.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445210
PNG
(CHEMBL3102866)
Show SMILES CC1(C)CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc12
Show InChI InChI=1S/C25H24F3N3O2/c1-24(2)15-16-31(21-9-5-3-7-19(21)24)22-10-6-4-8-20(22)30-23(32)29-17-11-13-18(14-12-17)33-25(26,27)28/h3-14H,15-16H2,1-2H3,(H2,29,30,32)
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7.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445207
PNG
(CHEMBL3103635)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCC3)c3ccccc23)cc1
Show InChI InChI=1S/C25H22F3N3O2/c26-25(27,28)33-18-12-10-17(11-13-18)29-23(32)30-20-7-2-4-9-22(20)31-16-24(14-5-15-24)19-6-1-3-8-21(19)31/h1-4,6-13H,5,14-16H2,(H2,29,30,32)
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7.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445209
PNG
(CHEMBL3103625 | US9540323, Comparator 2 | US954032...)
Show SMILES CC1(C)CN(c2ccccc12)c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O2/c1-23(2)15-30(20-9-5-3-7-18(20)23)21-10-6-4-8-19(21)29-22(31)28-16-11-13-17(14-12-16)32-24(25,26)27/h3-14H,15H2,1-2H3,(H2,28,29,31)
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8.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50192465
PNG
(2-(2,3-bis(2-chlorobenzyloxy)phenyl)-2-methoxyacet...)
Show SMILES COC(C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
Show InChI InChI=1S/C23H20Cl2O5/c1-28-22(23(26)27)17-9-6-12-20(29-13-15-7-2-4-10-18(15)24)21(17)30-14-16-8-3-5-11-19(16)25/h2-12,22H,13-14H2,1H3,(H,26,27)
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9n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human kFABP


J Med Chem 49: 5013-7 (2006)


Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM11863
PNG
(4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N...)
Show SMILES ONC(=O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
Show InChI InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
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9.30n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-3


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445206
PNG
(CHEMBL3105195)
Show SMILES CC(C)(C)CN1CCC2(CN(c3cnccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C30H34F3N5O2/c1-28(2,3)19-37-16-13-29(14-17-37)20-38(26-18-34-15-12-23(26)29)25-7-5-4-6-24(25)36-27(39)35-21-8-10-22(11-9-21)40-30(31,32)33/h4-12,15,18H,13-14,16-17,19-20H2,1-3H3,(H2,35,36,39)
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12n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445205
PNG
(CHEMBL3105200)
Show SMILES CC(C)(C)CN1CCCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1
Show InChI InChI=1S/C31H35F3N4O2/c1-29(2,3)19-37-18-8-17-30(20-37)21-38(26-11-6-4-9-24(26)30)27-12-7-5-10-25(27)36-28(39)35-22-13-15-23(16-14-22)40-31(32,33)34/h4-7,9-16H,8,17-21H2,1-3H3,(H2,35,36,39)
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445204
PNG
(CHEMBL3104630)
Show SMILES COC(=O)N1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C28H27F3N4O4/c1-38-26(37)34-16-14-27(15-17-34)18-35(23-8-4-2-6-21(23)27)24-9-5-3-7-22(24)33-25(36)32-19-10-12-20(13-11-19)39-28(29,30)31/h2-13H,14-18H2,1H3,(H2,32,33,36)
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445202
PNG
(CHEMBL3103627)
Show SMILES CC1(C)CCN(c2ccccc12)c1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H23F3N4O2/c1-23(2)13-15-31(20-8-4-3-6-18(20)23)21-19(7-5-14-28-21)30-22(32)29-16-9-11-17(12-10-16)33-24(25,26)27/h3-12,14H,13,15H2,1-2H3,(H2,29,30,32)
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16n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50192463
PNG
(2-(2,3-bis(2-chlorobenzyloxy)phenyl)acetic acid | ...)
Show SMILES OC(=O)Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
Show InChI InChI=1S/C22H18Cl2O4/c23-18-9-3-1-6-16(18)13-27-20-11-5-8-15(12-21(25)26)22(20)28-14-17-7-2-4-10-19(17)24/h1-11H,12-14H2,(H,25,26)
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16n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to ap2


J Med Chem 49: 5013-7 (2006)


Article DOI: 10.1021/jm060360i
BindingDB Entry DOI: 10.7270/Q2TQ6157
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445200
PNG
(CHEMBL3104635)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CCN(Cc4ccccc4)CC3)c3ccccc23)cc1
Show InChI InChI=1S/C33H31F3N4O2/c34-33(35,36)42-26-16-14-25(15-17-26)37-31(41)38-28-11-5-7-13-30(28)40-23-32(27-10-4-6-12-29(27)40)18-20-39(21-19-32)22-24-8-2-1-3-9-24/h1-17H,18-23H2,(H2,37,38,41)
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19n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445199
PNG
(CHEMBL3103626)
Show SMILES CC1(C)CN(c2ccccc12)c1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C23H21F3N4O2/c1-22(2)14-30(19-8-4-3-6-17(19)22)20-18(7-5-13-27-20)29-21(31)28-15-9-11-16(12-10-15)32-23(24,25)26/h3-13H,14H2,1-2H3,(H2,28,29,31)
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445198
PNG
(CHEMBL3104634 | US9428504, Comparator 2)
Show SMILES CC(C)CN1CCC2(CN(c3ccccc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C30H33F3N4O2/c1-21(2)19-36-17-15-29(16-18-36)20-37(26-9-5-3-7-24(26)29)27-10-6-4-8-25(27)35-28(38)34-22-11-13-23(14-12-22)39-30(31,32)33/h3-14,21H,15-20H2,1-2H3,(H2,34,35,38)
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21n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50160854
PNG
(1-[4-(4-Methoxy-pyridin-3-yloxy)-phenyl]-1,7,9-tri...)
Show SMILES COc1ccncc1Oc1ccc(cc1)N1C(=O)CCC11C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C19H16N4O6/c1-28-13-7-9-20-10-14(13)29-12-4-2-11(3-5-12)23-15(24)6-8-19(23)16(25)21-18(27)22-17(19)26/h2-5,7,9-10H,6,8H2,1H3,(H2,21,22,25,26,27)
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25n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of matrix metalloprotease-13


Bioorg Med Chem Lett 15: 1101-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.016
BindingDB Entry DOI: 10.7270/Q2F47NN2
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445215
PNG
(CHEMBL3103634)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)Nc2ccccc2N2CC3(CC3)c3ccccc23)cc1
Show InChI InChI=1S/C24H20F3N3O2/c25-24(26,27)32-17-11-9-16(10-12-17)28-22(31)29-19-6-2-4-8-21(19)30-15-23(13-14-23)18-5-1-3-7-20(18)30/h1-12H,13-15H2,(H2,28,29,31)
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26n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445203
PNG
(CHEMBL3105196)
Show SMILES CC(C)(C)CN1CCC2(CN(c3cccnc23)c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C30H34F3N5O2/c1-28(2,3)19-37-17-14-29(15-18-37)20-38(25-9-6-16-34-26(25)29)24-8-5-4-7-23(24)36-27(39)35-21-10-12-22(13-11-21)40-30(31,32)33/h4-13,16H,14-15,17-20H2,1-3H3,(H2,35,36,39)
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29n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
Purinergic receptor P2Y1


(Homo sapiens (Human))
BDBM50445218
PNG
(CHEMBL3103630)
Show SMILES CC1CCN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc12
Show InChI InChI=1S/C24H22F3N3O2/c1-16-14-15-30(21-8-4-2-6-19(16)21)22-9-5-3-7-20(22)29-23(31)28-17-10-12-18(13-11-17)32-24(25,26)27/h2-13,16H,14-15H2,1H3,(H2,28,29,31)
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30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [33P]-2MeS-ADP from human P2Y1 receptor expressed in HEK293 cells after 1 hr by scintillation counting analysis


J Med Chem 56: 9275-95 (2013)


Article DOI: 10.1021/jm4013906
BindingDB Entry DOI: 10.7270/Q2KW5HHP
More data for this
Ligand-Target Pair
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