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Compile Data Set for Download or QSAR

Found 1099 hits with Last Name = 'le diguarher' and Initial = 't'   
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
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM30344
PNG
(Cipemastat | Trocade)
Show SMILES CN1C(=O)N(C[C@@H]([C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)NO)C(=O)C1(C)C
Show InChI InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
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PubMed
7.00E+3n/an/an/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloprotease-1 (MMP1)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50096646
PNG
(2-(4'-Chloro-biphenyl-4-yloxymethyl)-N-hydroxy-4-(...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)COc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClN4O4/c25-19-9-5-16(6-10-19)17-7-11-20(12-8-17)33-15-18(23(30)27-32)13-14-29-24(31)21-3-1-2-4-22(21)26-28-29/h1-12,18,32H,13-15H2,(H,27,30)
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n/an/a 0.0160n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-13


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50131941
PNG
(2-(4'-Chloro-biphenyl-4-ylsulfanylmethyl)-N-hydrox...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)CSc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClN4O3S/c25-19-9-5-16(6-10-19)17-7-11-20(12-8-17)33-15-18(23(30)27-32)13-14-29-24(31)21-3-1-2-4-22(21)26-28-29/h1-12,18,32H,13-15H2,(H,27,30)
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n/an/a 0.0600n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-2 (MMP2)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50096646
PNG
(2-(4'-Chloro-biphenyl-4-yloxymethyl)-N-hydroxy-4-(...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)COc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClN4O4/c25-19-9-5-16(6-10-19)17-7-11-20(12-8-17)33-15-18(23(30)27-32)13-14-29-24(31)21-3-1-2-4-22(21)26-28-29/h1-12,18,32H,13-15H2,(H,27,30)
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n/an/a 0.100n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-2


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP9)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50096651
PNG
(2-(4'-Cyano-biphenyl-4-yloxymethyl)-N-hydroxy-4-(4...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)COc1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H21N5O4/c26-15-17-5-7-18(8-6-17)19-9-11-21(12-10-19)34-16-20(24(31)28-33)13-14-30-25(32)22-3-1-2-4-23(22)27-29-30/h1-12,20,33H,13-14,16H2,(H,28,31)
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n/an/a 0.400n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-2


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50131941
PNG
(2-(4'-Chloro-biphenyl-4-ylsulfanylmethyl)-N-hydrox...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)CSc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClN4O3S/c25-19-9-5-16(6-10-19)17-7-11-20(12-8-17)33-15-18(23(30)27-32)13-14-29-24(31)21-3-1-2-4-22(21)26-28-29/h1-12,18,32H,13-15H2,(H,27,30)
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n/an/a 0.5n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP9)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-2


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-2 (MMP2)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50096649
PNG
(2-(Biphenyl-4-yloxymethyl)-N-hydroxy-4-(4-oxo-4H-b...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H22N4O4/c29-23(26-31)19(14-15-28-24(30)21-8-4-5-9-22(21)25-27-28)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,31H,14-16H2,(H,26,29)
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n/an/a 0.5n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-2


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50096646
PNG
(2-(4'-Chloro-biphenyl-4-yloxymethyl)-N-hydroxy-4-(...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)COc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClN4O4/c25-19-9-5-16(6-10-19)17-7-11-20(12-8-17)33-15-18(23(30)27-32)13-14-29-24(31)21-3-1-2-4-22(21)26-28-29/h1-12,18,32H,13-15H2,(H,27,30)
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n/an/a 0.600n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50096651
PNG
(2-(4'-Cyano-biphenyl-4-yloxymethyl)-N-hydroxy-4-(4...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)COc1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H21N5O4/c26-15-17-5-7-18(8-6-17)19-9-11-21(12-10-19)34-16-20(24(31)28-33)13-14-30-25(32)22-3-1-2-4-23(22)27-29-30/h1-12,20,33H,13-14,16H2,(H,28,31)
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n/an/a 0.600n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-13


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50096651
PNG
(2-(4'-Cyano-biphenyl-4-yloxymethyl)-N-hydroxy-4-(4...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)COc1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H21N5O4/c26-15-17-5-7-18(8-6-17)19-9-11-21(12-10-19)34-16-20(24(31)28-33)13-14-30-25(32)22-3-1-2-4-23(22)27-29-30/h1-12,20,33H,13-14,16H2,(H,28,31)
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n/an/a 0.600n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50452012
PNG
(CHEMBL2110187)
Show SMILES Clc1cccc(c1)N1Cc2ccccc2C[C@H](NCc2cncn2Cc2ccc(cc2)C#N)C1=O
Show InChI InChI=1S/C28H24ClN5O/c29-24-6-3-7-25(13-24)34-18-23-5-2-1-4-22(23)12-27(28(34)35)32-16-26-15-31-19-33(26)17-21-10-8-20(14-30)9-11-21/h1-11,13,15,19,27,32H,12,16-18H2/t27-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of farnesyltransferase


Bioorg Med Chem Lett 14: 767-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.013
BindingDB Entry DOI: 10.7270/Q2348JSW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50096649
PNG
(2-(Biphenyl-4-yloxymethyl)-N-hydroxy-4-(4-oxo-4H-b...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H22N4O4/c29-23(26-31)19(14-15-28-24(30)21-8-4-5-9-22(21)25-27-28)16-32-20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-13,19,31H,14-16H2,(H,26,29)
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n/an/a 1n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50096651
PNG
(2-(4'-Cyano-biphenyl-4-yloxymethyl)-N-hydroxy-4-(4...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)COc1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C25H21N5O4/c26-15-17-5-7-18(8-6-17)19-9-11-21(12-10-19)34-16-20(24(31)28-33)13-14-30-25(32)22-3-1-2-4-23(22)27-29-30/h1-12,20,33H,13-14,16H2,(H,28,31)
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n/an/a 1.10n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-3


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-3


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-3 (MMP3)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50131941
PNG
(2-(4'-Chloro-biphenyl-4-ylsulfanylmethyl)-N-hydrox...)
Show SMILES ONC(=O)C(CCn1nnc2ccccc2c1=O)CSc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H21ClN4O3S/c25-19-9-5-16(6-10-19)17-7-11-20(12-8-17)33-15-18(23(30)27-32)13-14-29-24(31)21-3-1-2-4-22(21)26-28-29/h1-12,18,32H,13-15H2,(H,27,30)
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n/an/a 1.20n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-13 (MMP13)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50131944
PNG
(2-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-ylmethyl)-5-(...)
Show SMILES OC(=O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1Sc1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C25H22N4O3S/c30-24-20-3-1-2-4-21(20)27-28-29(24)15-18-7-10-22(23(18)25(31)32)33-19-8-5-16(6-9-19)17-11-13-26-14-12-17/h1-6,8-9,11-14,18,22-23H,7,10,15H2,(H,31,32)/t18-,22-,23-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-3 (MMP3)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50092365
PNG
((R)-1-((1H-imidazol-5-yl)methyl)-3-benzyl-4-(thiop...)
Show SMILES O=S(=O)(N1Cc2cc(ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1)C#N)c1cccs1
Show InChI InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of farnesyltransferase


Bioorg Med Chem Lett 14: 767-71 (2004)


Article DOI: 10.1016/j.bmcl.2003.11.013
BindingDB Entry DOI: 10.7270/Q2348JSW
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-13 (MMP13)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-1


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-1 (MMP1)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50082556
PNG
((S)-2,2-Dimethyl-4-[4-(pyridin-4-yloxy)-benzenesul...)
Show SMILES CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
Show InChI InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-13


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM354621
PNG
(3-(6-{4-[(4-Hydroxyphenyl)(methyl)carbamoyl]-1,5-d...)
Show SMILES CN(C(=O)c1cc(-c2cc3CCN(Cc3cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)C(=O)Oc2cccc(c2)C(O)=O)n(C)c1C)c1ccc(O)cc1
Show InChI InChI=1S/C47H50N6O7/c1-30-40(44(55)50(4)36-12-14-38(54)15-13-36)26-43(49(30)3)41-24-32-16-17-52(47(59)60-39-11-7-10-33(23-39)46(57)58)27-35(32)25-42(41)45(56)53-28-34-9-6-5-8-31(34)22-37(53)29-51-20-18-48(2)19-21-51/h5-15,23-26,37,54H,16-22,27-29H2,1-4H3,(H,57,58)/t37-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-9


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-9 (MMP9)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM161571
PNG
(US9108983, Example 386 | US9108983, Example 449)
Show SMILES Cc1c(cc(C#N)n1C)N(C(=O)c1cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n(C)c1C)c1ccc(O)cc1
Show InChI InChI=1S/C41H41ClN6O4/c1-26-36(41(51)48(31-10-12-34(49)13-11-31)38-21-32(23-43)44(3)27(38)2)22-39(45(26)4)37-20-30(42)9-14-35(37)40(50)47-24-29-8-6-5-7-28(29)19-33(47)25-46-15-17-52-18-16-46/h5-14,20-22,33,49H,15-19,24-25H2,1-4H3/t33-/m0/s1
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n/an/a 1.70n/an/an/an/a7.4n/a



LES LABORATOIRES SERVIER; VERNALIS (R&D) LTD

US Patent


Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


US Patent US9108983 (2015)


BindingDB Entry DOI: 10.7270/Q2PC314Z
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50131964
PNG
(2-(4'-Chloro-biphenyl-4-ylsulfanyl)-5-(3-oxo-6,7,8...)
Show SMILES OC(=O)[C@H]1[C@H](Cn2nc3CCCCCn3c2=O)CC[C@@H]1Sc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H28ClN3O3S/c27-20-10-5-17(6-11-20)18-7-12-21(13-8-18)34-22-14-9-19(24(22)25(31)32)16-30-26(33)29-15-3-1-2-4-23(29)28-30/h5-8,10-13,19,22,24H,1-4,9,14-16H2,(H,31,32)/t19-,22-,24-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-2 (MMP2)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibition of Matrix metalloproteinase-2


Bioorg Med Chem Lett 11: 295-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00646-6
BindingDB Entry DOI: 10.7270/Q2JH3KD9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50063917
PNG
((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-2 (MMP2)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50131962
PNG
(2-(4'-Chloro-biphenyl-4-sulfonyl)-5-(4-oxo-4H-benz...)
Show SMILES OC(=O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1S(=O)(=O)c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H22ClN3O5S/c27-19-10-5-16(6-11-19)17-7-12-20(13-8-17)36(34,35)23-14-9-18(24(23)26(32)33)15-30-25(31)21-3-1-2-4-22(21)28-29-30/h1-8,10-13,18,23-24H,9,14-15H2,(H,32,33)/t18-,23-,24-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-13 (MMP13)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM354602
PNG
(4-[2-(Dimethylamino)ethoxy]phenyl 6-{4-[(4-hydroxy...)
Show SMILES C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2CN(CCc2cc1-c1cc(C(=O)N(C)c2ccc(O)cc2)c(C)n1C)C(=O)Oc1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C45H49N5O6/c1-29-23-31-9-7-8-10-33(31)28-50(29)44(53)41-25-34-27-49(45(54)56-38-17-15-37(16-18-38)55-22-21-46(3)4)20-19-32(34)24-40(41)42-26-39(30(2)47(42)5)43(52)48(6)35-11-13-36(51)14-12-35/h7-18,24-26,29,51H,19-23,27-28H2,1-6H3/t29-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM161636
PNG
(US9108983, Example 455)
Show SMILES C[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)cc1-c1cc(C(=O)N(c2cc(C#N)n(CCN3CCOCC3)c2C)c2ccc(O)cc2)c(C)n1C
Show InChI InChI=1S/C42H43ClN6O4/c1-27-21-30-7-5-6-8-31(30)26-48(27)41(51)36-14-9-32(43)22-38(36)40-24-37(28(2)45(40)4)42(52)49(33-10-12-35(50)13-11-33)39-23-34(25-44)47(29(39)3)16-15-46-17-19-53-20-18-46/h5-14,22-24,27,50H,15-21,26H2,1-4H3/t27-/m1/s1
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n/an/a 1.90n/an/an/an/a7.4n/a



LES LABORATOIRES SERVIER; VERNALIS (R&D) LTD

US Patent


Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


US Patent US9108983 (2015)


BindingDB Entry DOI: 10.7270/Q2PC314Z
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50131953
PNG
(2-(4'-Chloro-biphenyl-4-ylsulfanyl)-5-(4-oxo-4H-be...)
Show SMILES OC(=O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1Sc1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C26H22ClN3O3S/c27-19-10-5-16(6-11-19)17-7-12-20(13-8-17)34-23-14-9-18(24(23)26(32)33)15-30-25(31)21-3-1-2-4-22(21)28-29-30/h1-8,10-13,18,23-24H,9,14-15H2,(H,32,33)/t18-,23-,24-/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Institut de Recherches Servier

Curated by ChEMBL


Assay Description
Inhibitory activity against matrix metalloprotease-13 (MMP13)


J Med Chem 46: 3840-52 (2003)


Article DOI: 10.1021/jm0307638
BindingDB Entry DOI: 10.7270/Q2CC11FF
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM354597
PNG
(2-[2-(Dimethylamino)ethoxy]phenyl 6-{4-[(4-hydroxy...)
Show SMILES C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2CN(CCc2cc1-c1cc(C(=O)N(C)c2ccc(O)cc2)c(C)n1C)C(=O)Oc1ccccc1OCCN(C)C
Show InChI InChI=1S/C45H49N5O6/c1-29-23-31-11-7-8-12-33(31)28-50(29)44(53)39-25-34-27-49(45(54)56-42-14-10-9-13-41(42)55-22-21-46(3)4)20-19-32(34)24-38(39)40-26-37(30(2)47(40)5)43(52)48(6)35-15-17-36(51)18-16-35/h7-18,24-26,29,51H,19-23,27-28H2,1-6H3/t29-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM354648
PNG
((1r,4r)-4-{[(tert-Butoxy)carbonyl]amino}cyclohexyl...)
Show SMILES C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2CN(CCc2cc1-c1cc(C(=O)N(C)c2ccc(O)cc2)c(C)n1C)C(=O)O[C@H]1CC[C@@H](CC1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C46H55N5O7/c1-28-22-30-10-8-9-11-32(30)27-51(28)43(54)40-24-33-26-50(45(56)57-37-18-12-34(13-19-37)47-44(55)58-46(3,4)5)21-20-31(33)23-39(40)41-25-38(29(2)48(41)6)42(53)49(7)35-14-16-36(52)17-15-35/h8-11,14-17,23-25,28,34,37,52H,12-13,18-22,26-27H2,1-7H3,(H,47,55)/t28-,34-,37-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM161553
PNG
(US9108983, Example 102)
Show SMILES CN1CCN(C[C@@H]2Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2-c2cc(C(=O)N(c3ccc(O)cc3)c3cnc4n(C)ccc4c3)c(C)n2C)CC1
Show InChI InChI=1S/C43H44ClN7O3/c1-28-38(43(54)51(33-10-12-36(52)13-11-33)34-22-30-15-16-47(3)41(30)45-25-34)24-40(48(28)4)39-23-32(44)9-14-37(39)42(53)50-26-31-8-6-5-7-29(31)21-35(50)27-49-19-17-46(2)18-20-49/h5-16,22-25,35,52H,17-21,26-27H2,1-4H3/t35-/m0/s1
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n/an/a 2n/an/an/an/a7.4n/a



LES LABORATOIRES SERVIER; VERNALIS (R&D) LTD

US Patent


Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


US Patent US9108983 (2015)


BindingDB Entry DOI: 10.7270/Q2PC314Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM60412
PNG
(US9108983, 445)
Show SMILES CN1C=CC2N=CC(=CC12)N(C(=O)c1cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n(C)c1C)c1ccc(O)cc1
Show InChI InChI=1S/C42H43ClN6O4/c1-27-36(42(52)49(31-9-11-34(50)12-10-31)32-22-40-38(44-24-32)14-15-45(40)2)23-39(46(27)3)37-21-30(43)8-13-35(37)41(51)48-25-29-7-5-4-6-28(29)20-33(48)26-47-16-18-53-19-17-47/h4-15,21-24,33,38,40,50H,16-20,25-26H2,1-3H3/t33-,38?,40?/m0/s1
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n/an/a 2n/an/an/an/a7.4n/a



LES LABORATOIRES SERVIER; VERNALIS (R&D) LTD

US Patent


Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


US Patent US9108983 (2015)


BindingDB Entry DOI: 10.7270/Q2PC314Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM161578
PNG
(US9108983, Example 393)
Show SMILES Cc1c(cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CCCN2CCOCC2)n1C)C(=O)N(c1ccc(O)cc1)c1cnc2n(C)ccc2c1
Show InChI InChI=1S/C44H45ClN6O4/c1-29-39(44(54)51(34-11-13-37(52)14-12-34)36-24-31-16-18-47(2)42(31)46-27-36)26-41(48(29)3)40-25-33(45)10-15-38(40)43(53)50-28-32-8-5-4-7-30(32)23-35(50)9-6-17-49-19-21-55-22-20-49/h4-5,7-8,10-16,18,24-27,35,52H,6,9,17,19-23,28H2,1-3H3/t35-/m1/s1
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n/an/a 2.10n/an/an/an/a7.4n/a



LES LABORATOIRES SERVIER; VERNALIS (R&D) LTD

US Patent


Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


US Patent US9108983 (2015)


BindingDB Entry DOI: 10.7270/Q2PC314Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM161536
PNG
(US9108983, Example 68)
Show SMILES C[C@@H]1Cc2ccccc2CN1C(=O)c1cc(O)c(F)cc1-c1cc(C(=O)N(c2cnn(C)c2)c2ccc(O)cc2)c(C)n1C
Show InChI InChI=1S/C34H32FN5O4/c1-20-13-22-7-5-6-8-23(22)18-39(20)33(43)29-16-32(42)30(35)14-28(29)31-15-27(21(2)38(31)4)34(44)40(25-17-36-37(3)19-25)24-9-11-26(41)12-10-24/h5-12,14-17,19-20,41-42H,13,18H2,1-4H3/t20-/m1/s1
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n/an/a 2.10n/an/an/an/a7.4n/a



LES LABORATOIRES SERVIER; VERNALIS (R&D) LTD

US Patent


Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


US Patent US9108983 (2015)


BindingDB Entry DOI: 10.7270/Q2PC314Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM354619
PNG
(3-(6-{4-[(4-Hydroxyphenyl)(methyl)carbamoyl]-1,5-d...)
Show SMILES C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2CN(CCc2cc1-c1cc(C(=O)N(C)c2ccc(O)cc2)c(C)n1C)C(=O)Oc1cccc(c1)C(O)=O
Show InChI InChI=1S/C42H40N4O7/c1-25-18-27-8-5-6-9-30(27)24-46(25)40(49)37-21-31-23-45(42(52)53-34-11-7-10-29(19-34)41(50)51)17-16-28(31)20-36(37)38-22-35(26(2)43(38)3)39(48)44(4)32-12-14-33(47)15-13-32/h5-15,19-22,25,47H,16-18,23-24H2,1-4H3,(H,50,51)/t25-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM161610
PNG
(US9108983, Example 427)
Show SMILES COc1ccc(cc1C#N)N(C(=O)c1cc(-c2cc(F)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n(C)c1C)c1ccc(O)cc1
Show InChI InChI=1S/C42H40FN5O5/c1-27-37(42(51)48(32-9-12-35(49)13-10-32)33-11-15-40(52-3)30(21-33)24-44)23-39(45(27)2)38-22-31(43)8-14-36(38)41(50)47-25-29-7-5-4-6-28(29)20-34(47)26-46-16-18-53-19-17-46/h4-15,21-23,34,49H,16-20,25-26H2,1-3H3/t34-/m0/s1
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n/an/a 2.20n/an/an/an/a7.4n/a



LES LABORATOIRES SERVIER; VERNALIS (R&D) LTD

US Patent


Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


US Patent US9108983 (2015)


BindingDB Entry DOI: 10.7270/Q2PC314Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM354624
PNG
(3-[2-(Dimethylcarbamoyl)ethyl]phenyl 6-{4-[(4-hydr...)
Show SMILES C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2CN(CCc2cc1-c1cc(C(=O)N(C)c2ccc(O)cc2)c(C)n1C)C(=O)Oc1cccc(CCC(=O)N(C)C)c1
Show InChI InChI=1S/C46H49N5O6/c1-29-22-32-11-7-8-12-34(32)28-51(29)45(55)41-25-35-27-50(46(56)57-38-13-9-10-31(23-38)14-19-43(53)47(3)4)21-20-33(35)24-40(41)42-26-39(30(2)48(42)5)44(54)49(6)36-15-17-37(52)18-16-36/h7-13,15-18,23-26,29,52H,14,19-22,27-28H2,1-6H3/t29-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM354623
PNG
(2-[2-(Dimethylcarbamoyl)ethyl]phenyl 6-{4-[(4-hydr...)
Show SMILES C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2CN(CCc2cc1-c1cc(C(=O)N(C)c2ccc(O)cc2)c(C)n1C)C(=O)Oc1ccccc1CCC(=O)N(C)C
Show InChI InChI=1S/C46H49N5O6/c1-29-23-32-12-7-8-13-34(32)28-51(29)45(55)40-25-35-27-50(46(56)57-42-14-10-9-11-31(42)15-20-43(53)47(3)4)22-21-33(35)24-39(40)41-26-38(30(2)48(41)5)44(54)49(6)36-16-18-37(52)19-17-36/h7-14,16-19,24-26,29,52H,15,20-23,27-28H2,1-6H3/t29-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM161554
PNG
(US9108983, Example 108 | US9108983, Example 448)
Show SMILES Cc1c(cc(-c2cc(Cl)ccc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCOCC2)n1C)C(=O)N(c1cc(C#N)n(C)c1)c1ccc(O)cc1
Show InChI InChI=1S/C40H39ClN6O4/c1-26-36(40(50)47(30-9-11-34(48)12-10-30)33-20-31(22-42)43(2)24-33)21-38(44(26)3)37-19-29(41)8-13-35(37)39(49)46-23-28-7-5-4-6-27(28)18-32(46)25-45-14-16-51-17-15-45/h4-13,19-21,24,32,48H,14-18,23,25H2,1-3H3/t32-/m0/s1
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n/an/a 2.40n/an/an/an/a7.4n/a



LES LABORATOIRES SERVIER; VERNALIS (R&D) LTD

US Patent


Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


US Patent US9108983 (2015)


BindingDB Entry DOI: 10.7270/Q2PC314Z
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM354593
PNG
(Phenyl 6-{4-[(4-hydroxyphenyl)(methyl)carbamoyl]-1...)
Show SMILES CN(C(=O)c1cc(-c2cc3CCN(Cc3cc2C(=O)N2Cc3ccccc3C[C@H]2CCN2CCOCC2)C(=O)Oc2ccccc2)n(C)c1C)c1ccc(O)cc1
Show InChI InChI=1S/C46H49N5O6/c1-31-40(44(53)48(3)36-13-15-38(52)16-14-36)28-43(47(31)2)41-26-33-17-20-50(46(55)57-39-11-5-4-6-12-39)29-35(33)27-42(41)45(54)51-30-34-10-8-7-9-32(34)25-37(51)18-19-49-21-23-56-24-22-49/h4-16,26-28,37,52H,17-25,29-30H2,1-3H3/t37-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM352978
PNG
(3-{2-[2-(4-Cyanophenyl)acetyl]-7-[(3R)-3-methyl-1,...)
Show SMILES C[C@@H]1Cc2ccccc2CN1C(=O)c1cc2CN(CCc2cc1-c1cc(C(=O)N(C)c2ccc(O)cc2)c2CCCCn12)C(=O)Cc1ccc(cc1)C#N
Show InChI InChI=1S/C45H43N5O4/c1-29-21-32-7-3-4-8-34(32)28-50(29)45(54)39-24-35-27-48(43(52)22-30-10-12-31(26-46)13-11-30)20-18-33(35)23-38(39)42-25-40(41-9-5-6-19-49(41)42)44(53)47(2)36-14-16-37(51)17-15-36/h3-4,7-8,10-17,23-25,29,51H,5-6,9,18-22,27-28H2,1-2H3/t29-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Berlex Biosciences



Assay Description
The fluorescence polarisation tests were carried out on microplates (384 wells). The Bcl-2 protein, labelled (histag-Bcl-2 such that Bcl-2 correspond...


J Med Chem 50: 2967-80 (2007)


Article DOI: 10.1021/jm070125f
More data for this
Ligand-Target Pair
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