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Compile Data Set for Download or QSAR

Found 1340 hits from Centre de Recherches   
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
Aurora kinase A


(Homo sapiens (human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.000600n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.00460n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-C


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.0180n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-B


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.0300n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for FLT-3


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50236369
PNG
((R)-1-morpholino-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-8-10-35-11-9-32)36-22-4-2-3-20-24(22)25(29-16-28-20)31-19-5-6-21-18(13-19)14-30-33(21)15-23-27-7-12-37-23/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,28,29,31)/t17-/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Epidermal growth factor receptor and ErbB2 (HER1 and HER2)


(Homo sapiens (human))
BDBM50236369
PNG
((R)-1-morpholino-2-(4-(1-(thiazol-2-ylmethyl)-1H-i...)
Show SMILES C[C@@H](Oc1cccc2ncnc(Nc3ccc4n(Cc5nccs5)ncc4c3)c12)C(=O)N1CCOCC1
Show InChI InChI=1S/C26H25N7O3S/c1-17(26(34)32-8-10-35-11-9-32)36-22-4-2-3-20-24(22)25(29-16-28-20)31-19-5-6-21-18(13-19)14-30-33(21)15-23-27-7-12-37-23/h2-7,12-14,16-17H,8-11,15H2,1H3,(H,28,29,31)/t17-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of erbB2


Bioorg Med Chem Lett 18: 1799-803 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.035
BindingDB Entry DOI: 10.7270/Q23T9H0F
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM14210
PNG
(4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-mo...)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
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n/an/a 0.100n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of in vitro Aurora-A kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM14210
PNG
(4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-mo...)
Show SMILES COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
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n/an/a 0.100n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of in vitro Aurora-B kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50070453
PNG
((2R,3S)-2-Allyl-N*1*-hydroxy-3-isobutyl-N*4*-((S)-...)
Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CC=C)C(=O)NO
Show InChI InChI=1S/C21H31N3O4/c1-5-9-16(20(26)24-28)17(12-14(2)3)19(25)23-18(21(27)22-4)13-15-10-7-6-8-11-15/h5-8,10-11,14,16-18,28H,1,9,12-13H2,2-4H3,(H,22,27)(H,23,25)(H,24,26)/t16-,17+,18-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
Matrix Metalloproteinase-8 (MMP-8)


(Homo sapiens (human))
BDBM50082965
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H37N5O4/c1-15(2)13-18(22(31)29-21(24(33)26-6)25(3,4)5)20(23(32)30-34)28-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,28,34H,13-14H2,1-6H3,(H,26,33)(H,29,31)(H,30,32)/t18-,20+,21-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of MMP-8 (matrix metalloproteinase-8)


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082973
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCCc1ccc2sc(C)nc2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H38N4O5S/c1-14(2)12-17(22(30)28-21(24(32)26-7)25(4,5)6)20(23(31)29-33)34-11-10-16-8-9-19-18(13-16)27-15(3)35-19/h8-9,13-14,17,20-21,33H,10-12H2,1-7H3,(H,26,32)(H,28,30)(H,29,31)/t17-,20+,21-/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082965
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H37N5O4/c1-15(2)13-18(22(31)29-21(24(33)26-6)25(3,4)5)20(23(32)30-34)28-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,28,34H,13-14H2,1-6H3,(H,26,33)(H,29,31)(H,30,32)/t18-,20+,21-/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082959
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2ccccc12)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C26H37N3O5/c1-16(2)14-20(23(30)28-22(25(32)27-6)26(3,4)5)21(24(31)29-33)34-15-18-12-9-11-17-10-7-8-13-19(17)18/h7-13,16,20-22,33H,14-15H2,1-6H3,(H,27,32)(H,28,30)(H,29,31)/t20-,21+,22-/m1/s1
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n/an/a 0.330n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082946
PNG
((2R,3S)-2-(7-Bromo-2-methyl-4-oxo-3,4-dihydro-quin...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cc2c(cc1Br)nc(C)[nH]c2=O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H36BrN5O6/c1-12(2)8-16(22(33)30-20(24(35)27-7)25(4,5)6)19(23(34)31-36)37-11-14-9-15-18(10-17(14)26)28-13(3)29-21(15)32/h9-10,12,16,19-20,36H,8,11H2,1-7H3,(H,27,35)(H,30,33)(H,31,34)(H,28,29,32)/t16-,19+,20-/m1/s1
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n/an/a 0.330n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082983
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H36N4O5/c1-15(2)13-18(22(30)28-21(24(32)26-6)25(3,4)5)20(23(31)29-33)34-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,33H,13-14H2,1-6H3,(H,26,32)(H,28,30)(H,29,31)/t18-,20+,21-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082974
PNG
((2S,3S)-2-(3,5-Dichloro-phenylsulfanyl)-N*4*-((S)-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C21H31Cl2N3O4S/c1-11(2)7-15(18(27)25-17(20(29)24-6)21(3,4)5)16(19(28)26-30)31-14-9-12(22)8-13(23)10-14/h8-11,15-17,30H,7H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t15-,16+,17-/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082993
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2nc(C)[nH]c(=O)c2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H37N5O6/c1-13(2)10-17(22(32)29-20(24(34)26-7)25(4,5)6)19(23(33)30-35)36-12-15-8-9-18-16(11-15)21(31)28-14(3)27-18/h8-9,11,13,17,19-20,35H,10,12H2,1-7H3,(H,26,34)(H,29,32)(H,30,33)(H,27,28,31)/t17-,19+,20-/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082948
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cc2ccccc2n(C)c1=O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C26H38N4O6/c1-15(2)12-18(22(31)28-21(24(33)27-6)26(3,4)5)20(23(32)29-35)36-14-17-13-16-10-8-9-11-19(16)30(7)25(17)34/h8-11,13,15,18,20-21,35H,12,14H2,1-7H3,(H,27,33)(H,28,31)(H,29,32)/t18-,20+,21-/m1/s1
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n/an/a 0.440n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082942
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)\C=C\c1ccccc1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C23H36N4O6S/c1-15(2)14-17(20(28)25-19(22(30)24-6)23(3,4)5)18(21(29)26-31)27-34(32,33)13-12-16-10-8-7-9-11-16/h7-13,15,17-19,27,31H,14H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/b13-12+/t17-,18+,19-/m1/s1
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n/an/a 0.540n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082963
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2nc[nH]c(=O)c2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C23H34N6O7S/c1-12(2)9-15(20(31)27-18(22(33)24-6)23(3,4)5)17(21(32)28-34)29-37(35,36)13-7-8-16-14(10-13)19(30)26-11-25-16/h7-8,10-12,15,17-18,29,34H,9H2,1-6H3,(H,24,33)(H,27,31)(H,28,32)(H,25,26,30)/t15-,17+,18-/m1/s1
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n/an/a 0.570n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082988
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C26H38N4O4/c1-16(2)13-20(23(31)29-22(25(33)27-6)26(3,4)5)21(24(32)30-34)28-15-17-11-12-18-9-7-8-10-19(18)14-17/h7-12,14,16,20-22,28,34H,13,15H2,1-6H3,(H,27,33)(H,29,31)(H,30,32)/t20-,21+,22-/m1/s1
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n/an/a 0.570n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082949
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C26H37N3O5/c1-16(2)13-20(23(30)28-22(25(32)27-6)26(3,4)5)21(24(31)29-33)34-15-17-11-12-18-9-7-8-10-19(18)14-17/h7-12,14,16,20-22,33H,13,15H2,1-6H3,(H,27,32)(H,28,30)(H,29,31)/t20-,21+,22-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082980
PNG
((2R,3S)-2-(Benzenesulfonyl-methyl-amino)-N*4*-((S)...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](N(C)S(=O)(=O)c1ccccc1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C22H36N4O6S/c1-14(2)13-16(19(27)24-18(21(29)23-6)22(3,4)5)17(20(28)25-30)26(7)33(31,32)15-11-9-8-10-12-15/h8-12,14,16-18,30H,13H2,1-7H3,(H,23,29)(H,24,27)(H,25,28)/t16-,17+,18-/m1/s1
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n/an/a 0.610n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082939
PNG
((2S,3S)-2-(4-Cyano-phenylsulfanyl)-N*4*-((S)-2,2-d...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(cc1)C#N)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C22H32N4O4S/c1-13(2)11-16(19(27)25-18(21(29)24-6)22(3,4)5)17(20(28)26-30)31-15-9-7-14(12-23)8-10-15/h7-10,13,16-18,30H,11H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t16-,17+,18-/m1/s1
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n/an/a 0.630n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082971
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H36N4O6S/c1-15(2)13-19(22(30)27-21(24(32)26-6)25(3,4)5)20(23(31)28-33)29-36(34,35)18-12-11-16-9-7-8-10-17(16)14-18/h7-12,14-15,19-21,29,33H,13H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)/t19-,20+,21-/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Mus musculus)
BDBM50043670
PNG
(2-{(S)-1-[3-Fluoro-5-(naphthalen-2-ylmethoxy)-phen...)
Show SMILES CC[C@@](OC)(c1nccs1)c1cc(F)cc(OCc2ccc3ccccc3c2)c1
Show InChI InChI=1S/C24H22FNO2S/c1-3-24(27-2,23-26-10-11-29-23)20-13-21(25)15-22(14-20)28-16-17-8-9-18-6-4-5-7-19(18)12-17/h4-15H,3,16H2,1-2H3/t24-/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase from mouse macrophage


J Med Chem 37: 113-24 (1994)


Article DOI: 10.1021/jm00027a014
BindingDB Entry DOI: 10.7270/Q2JW8CZP
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082976
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2oc(=O)ccc2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H35N3O7/c1-14(2)11-17(22(30)27-21(24(32)26-6)25(3,4)5)20(23(31)28-33)34-13-15-7-9-18-16(12-15)8-10-19(29)35-18/h7-10,12,14,17,20-21,33H,11,13H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)/t17-,20+,21-/m1/s1
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n/an/a 0.790n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082994
PNG
((2S,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H36N4O4S/c1-15(2)13-18(22(30)28-21(24(32)26-6)25(3,4)5)20(23(31)29-33)34-14-17-10-7-9-16-11-8-12-27-19(16)17/h7-12,15,18,20-21,33H,13-14H2,1-6H3,(H,26,32)(H,28,30)(H,29,31)/t18-,20+,21-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082998
PNG
((2R,3S)-2-(4-Benzyloxy-butyl)-N*1*-((S)-2,2-dimeth...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)[C@H](OCc1ccc2n(C)c(=O)ncc2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C32H43N5O7/c1-32(2,3)27(30(40)33-4)35-28(38)24(13-9-10-16-43-19-21-11-7-6-8-12-21)26(29(39)36-42)44-20-22-14-15-25-23(17-22)18-34-31(41)37(25)5/h6-8,11-12,14-15,17-18,24,26-27,42H,9-10,13,16,19-20H2,1-5H3,(H,33,40)(H,35,38)(H,36,39)/t24-,26+,27-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50082991
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2n(C)c(=O)ccc2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C26H38N4O6/c1-15(2)12-18(23(32)28-22(25(34)27-6)26(3,4)5)21(24(33)29-35)36-14-16-8-10-19-17(13-16)9-11-20(31)30(19)7/h8-11,13,15,18,21-22,35H,12,14H2,1-7H3,(H,27,34)(H,28,32)(H,29,33)/t18-,21+,22-/m1/s1
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n/an/a 0.880n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against MMP-1 (Matrix metalloproteinase-1)


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50181547
PNG
(CHEMBL202567 | N-(4-fluorophenyl)-2-{[6-methoxy-7-...)
Show SMILES COc1cc2c(Nc3ncc(s3)C(=O)Nc3ccc(F)cc3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C26H27FN6O4S/c1-35-21-13-19-20(14-22(21)37-10-2-7-33-8-11-36-12-9-33)29-16-30-24(19)32-26-28-15-23(38-26)25(34)31-18-5-3-17(27)4-6-18/h3-6,13-16H,2,7-12H2,1H3,(H,31,34)(H,28,29,30,32)
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n/an/a 1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082981
PNG
((2R,3S)-2-(3,5-Dichloro-benzenesulfonylamino)-N*4*...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C21H32Cl2N4O6S/c1-11(2)7-15(18(28)25-17(20(30)24-6)21(3,4)5)16(19(29)26-31)27-34(32,33)14-9-12(22)8-13(23)10-14/h8-11,15-17,27,31H,7H2,1-6H3,(H,24,30)(H,25,28)(H,26,29)/t15-,16+,17-/m1/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082964
PNG
((2R,3S)-2-Cyclopentyl-N*4*-((S)-2,2-dimethyl-1-met...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C1CCCC1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C20H37N3O4/c1-12(2)11-14(15(18(25)23-27)13-9-7-8-10-13)17(24)22-16(19(26)21-6)20(3,4)5/h12-16,27H,7-11H2,1-6H3,(H,21,26)(H,22,24)(H,23,25)/t14-,15+,16-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082991
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1ccc2n(C)c(=O)ccc2c1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C26H38N4O6/c1-15(2)12-18(23(32)28-22(25(34)27-6)26(3,4)5)21(24(33)29-35)36-14-16-8-10-19-17(13-16)9-11-20(31)30(19)7/h8-11,13,15,18,21-22,35H,12,14H2,1-7H3,(H,27,34)(H,28,32)(H,29,33)/t18-,21+,22-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50183849
PNG
((S)-2-(((4-(3-chloro-2-fluorophenylamino)-7-methox...)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C(C)C)[C@@H](C)C(N)=O
Show InChI InChI=1S/C22H25ClFN5O2/c1-12(2)29(13(3)21(25)30)10-14-8-15-18(9-19(14)31-4)26-11-27-22(15)28-17-7-5-6-16(23)20(17)24/h5-9,11-13H,10H2,1-4H3,(H2,25,30)(H,26,27,28)/t13-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of EGFR in presence of 2 uM ATP


Bioorg Med Chem Lett 16: 2672-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.025
BindingDB Entry DOI: 10.7270/Q25H7FVK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082986
PNG
((2S,3R)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](Sc1ccccc1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C21H33N3O4S/c1-13(2)12-15(18(25)23-17(20(27)22-6)21(3,4)5)16(19(26)24-28)29-14-10-8-7-9-11-14/h7-11,13,15-17,28H,12H2,1-6H3,(H,22,27)(H,23,25)(H,24,26)/t15-,16-,17-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50181550
PNG
(CHEMBL201297 | N-(3-fluorophenyl)-2-(2-{[6-methoxy...)
Show SMILES COCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
Show InChI InChI=1S/C23H22FN5O4S/c1-31-6-7-33-20-11-18-17(10-19(20)32-2)22(27-13-26-18)29-23-25-12-16(34-23)9-21(30)28-15-5-3-4-14(24)8-15/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,28,30)(H,25,26,27,29)
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n/an/a 1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
In vitro inhibition constant for Aurora-A


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50083001
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccc2ccccc2n1)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C25H37N5O4/c1-15(2)13-18(22(31)29-21(24(33)26-6)25(3,4)5)20(23(32)30-34)27-14-17-12-11-16-9-7-8-10-19(16)28-17/h7-12,15,18,20-21,27,34H,13-14H2,1-6H3,(H,26,33)(H,29,31)(H,30,32)/t18-,20+,21-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50027190
PNG
(CHEMBL202198)
Show SMILES CCN(CCO)CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC
Show InChI InChI=1S/C27H31FN6O4S/c1-3-34(9-10-35)8-5-11-38-24-15-22-21(14-23(24)37-2)26(31-17-30-22)33-27-29-16-20(39-27)13-25(36)32-19-7-4-6-18(28)12-19/h4,6-7,12,14-17,35H,3,5,8-11,13H2,1-2H3,(H,32,36)(H,29,30,31,33)
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n/an/a<1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50181532
PNG
(CHEMBL201307 | N-(3-fluorophenyl)-2-(2-(7-(3-(4-(h...)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a<1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50027186
PNG
(CHEMBL377289)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN(CCO)CC#C
Show InChI InChI=1S/C28H29FN6O4S/c1-3-8-35(10-11-36)9-5-12-39-25-16-23-22(15-24(25)38-2)27(32-18-31-23)34-28-30-17-21(40-28)14-26(37)33-20-7-4-6-19(29)13-20/h1,4,6-7,13,15-18,36H,5,8-12,14H2,2H3,(H,33,37)(H,30,31,32,34)
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50225079
PNG
(CHEMBL250569 | N-((S)-2-(2-(1-(7-aza-bicyclo[2.2.1...)
Show SMILES C[C@H](CNC(=O)N1CCC(C1)c1ccccc1)c1c([nH]c2sc(cc12)C(C)(C)C(=O)N1C2CCC1CC2)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C38H46N4O2S/c1-23-17-24(2)19-28(18-23)34-33(25(3)21-39-37(44)41-16-15-27(22-41)26-9-7-6-8-10-26)31-20-32(45-35(31)40-34)38(4,5)36(43)42-29-11-12-30(42)14-13-29/h6-10,17-20,25,27,29-30,40H,11-16,21-22H2,1-5H3,(H,39,44)/t25-,27?,29?,30?/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Displacement of [125I]D-Trp from rat GnRH receptor


Bioorg Med Chem Lett 17: 6448-54 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.099
BindingDB Entry DOI: 10.7270/Q26D5SQF
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50027192
PNG
(CHEMBL380478)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC[C@H]1CO
Show InChI InChI=1S/C28H31FN6O4S/c1-38-24-13-22-23(14-25(24)39-10-4-9-35-8-3-7-20(35)16-36)31-17-32-27(22)34-28-30-15-21(40-28)12-26(37)33-19-6-2-5-18(29)11-19/h2,5-6,11,13-15,17,20,36H,3-4,7-10,12,16H2,1H3,(H,33,37)(H,30,31,32,34)/t20-/m0/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50027191
PNG
(CHEMBL202593)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCN1CCC(CCO)CC1
Show InChI InChI=1S/C29H33FN6O4S/c1-39-25-15-23-24(16-26(25)40-12-10-36-8-5-19(6-9-36)7-11-37)32-18-33-28(23)35-29-31-17-22(41-29)14-27(38)34-21-4-2-3-20(30)13-21/h2-4,13,15-19,37H,5-12,14H2,1H3,(H,34,38)(H,31,32,33,35)
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n/an/a<1n/an/an/an/an/an/a



Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50027228
PNG
(CHEMBL201953)
Show SMILES COc1cc2c(Nc3ncc(SCc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCC(CO)CC1
Show InChI InChI=1S/C28H32FN5O3S2/c1-36-24-13-22-23(14-25(24)37-11-3-8-34-9-6-19(16-35)7-10-34)31-18-32-27(22)33-28-30-15-26(39-28)38-17-20-4-2-5-21(29)12-20/h2,4-5,12-15,18-19,35H,3,6-11,16-17H2,1H3,(H,30,31,32,33)
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50027188
PNG
(CHEMBL202241)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C27H29FN6O4S/c1-36-23-14-21-22(15-24(23)38-9-3-6-34-7-10-37-11-8-34)30-17-31-26(21)33-27-29-16-20(39-27)13-25(35)32-19-5-2-4-18(28)12-19/h2,4-5,12,14-17H,3,6-11,13H2,1H3,(H,32,35)(H,29,30,31,33)
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50027189
PNG
(CHEMBL381721)
Show SMILES COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCN(C)CC1
Show InChI InChI=1S/C28H32FN7O3S/c1-35-8-10-36(11-9-35)7-4-12-39-25-16-23-22(15-24(25)38-2)27(32-18-31-23)34-28-30-17-21(40-28)14-26(37)33-20-6-3-5-19(29)13-20/h3,5-6,13,15-18H,4,7-12,14H2,1-2H3,(H,33,37)(H,30,31,32,34)
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase activity


J Med Chem 49: 955-70 (2006)


Article DOI: 10.1021/jm050786h
BindingDB Entry DOI: 10.7270/Q24J0FXV
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082950
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2nccnc12)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C24H35N5O5/c1-14(2)12-16(21(30)28-20(23(32)25-6)24(3,4)5)19(22(31)29-33)34-13-15-8-7-9-17-18(15)27-11-10-26-17/h7-11,14,16,19-20,33H,12-13H2,1-6H3,(H,25,32)(H,28,30)(H,29,31)/t16-,19+,20-/m1/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50082967
PNG
((2S,3S)-2-(2-Chloro-4-fluoro-phenylsulfanyl)-N*4*-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C21H31ClFN3O4S/c1-11(2)9-13(18(27)25-17(20(29)24-6)21(3,4)5)16(19(28)26-30)31-15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17,30H,9H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t13-,16+,17-/m1/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
Matrix metalloproteinase-1 (MMP1)


(homo sapiens (human))
BDBM50082945
PNG
((2R,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-p...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccc2cccnc12)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C24H35N5O6S/c1-14(2)13-16(21(30)27-20(23(32)25-6)24(3,4)5)19(22(31)28-33)29-36(34,35)17-11-7-9-15-10-8-12-26-18(15)17/h7-12,14,16,19-20,29,33H,13H2,1-6H3,(H,25,32)(H,27,30)(H,28,31)/t16-,19+,20-/m1/s1
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Centre de Recherches

Curated by ChEMBL


Assay Description
Inhibitory activity against MMP-1 (Matrix metalloproteinase-1)


J Med Chem 42: 4890-908 (1999)


Article DOI: 10.1021/jm990377j
BindingDB Entry DOI: 10.7270/Q2HM57NS
More data for this
Ligand-Target Pair
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