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Compile Data Set for Download or QSAR

Found 1510 hits with Last Name = 'lambert-van der brempt' and Initial = 'c'   
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
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
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
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
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50381946
PNG
(CHEMBL2023485)
Show SMILES CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)[nH]n1
Show InChI InChI=1S/C25H26N4O5/c1-5-16-11-24(29-28-16)27-25(30)10-15-6-7-17(12-21(15)31-2)34-20-8-9-26-19-14-23(33-4)22(32-3)13-18(19)20/h6-9,11-14H,5,10H2,1-4H3,(H2,27,28,29,30)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
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
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50381945
PNG
(CHEMBL2023477)
Show SMILES COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1CC(=O)Nc1noc(C)c1C
Show InChI InChI=1S/C25H25N3O6/c1-14-15(2)34-28-25(14)27-24(29)10-16-6-7-17(11-21(16)30-3)33-20-8-9-26-19-13-23(32-5)22(31-4)12-18(19)20/h6-9,11-13H,10H2,1-5H3,(H,27,28,29)
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
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
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50381931
PNG
(CHEMBL2023476)
Show SMILES COc1ccc2c(Oc3ccc(CC(=O)Nc4ncc(C)s4)c(OC)c3)ccnc2c1
Show InChI InChI=1S/C23H21N3O4S/c1-14-13-25-23(31-14)26-22(27)10-15-4-5-17(12-21(15)29-3)30-20-8-9-24-19-11-16(28-2)6-7-18(19)20/h4-9,11-13H,10H2,1-3H3,(H,25,26,27)
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50134778
PNG
((S)-3-(6-Methoxy-pyridin-3-yl)-3-{2-oxo-3-[3-(5,6,...)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1=O
Show InChI InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)/t19-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50383866
PNG
(CHEMBL2031174)
Show SMILES COc1ccc(cn1)[C@H](CC(O)=O)N1CCN(CCCc2ccc3CCCNc3n2)C1
Show InChI InChI=1/C23H31N5O3/c1-31-21-9-7-18(15-25-21)20(14-22(29)30)28-13-12-27(16-28)11-3-5-19-8-6-17-4-2-10-24-23(17)26-19/h6-9,15,20H,2-5,10-14,16H2,1H3,(H,24,26)(H,29,30)/t20-/s2
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
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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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
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50381947
PNG
(CHEMBL2023482)
Show SMILES CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)no1
Show InChI InChI=1S/C24H23N3O5/c1-4-16-14-23(27-32-16)26-24(28)11-15-5-6-18(13-22(15)30-3)31-21-9-10-25-20-12-17(29-2)7-8-19(20)21/h5-10,12-14H,4,11H2,1-3H3,(H,26,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50070262
PNG
(CHEMBL3408270 | US9718800, 9.02b)
Show SMILES C[C@@H](Nc1cc(F)cc(F)c1)c1cc(cc2c1oc(cc2=O)N1CCO[C@@H](C)C1)C(=O)N(C)C
Show InChI InChI=1/C25H27F2N3O4/c1-14-13-30(5-6-33-14)23-12-22(31)21-8-16(25(32)29(3)4)7-20(24(21)34-23)15(2)28-19-10-17(26)9-18(27)11-19/h7-12,14-15,28H,5-6,13H2,1-4H3/t14-,15+/s2
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibition of Akt phosphorylation after 2 hrs


J Med Chem 58: 943-62 (2015)


Article DOI: 10.1021/jm501629p
BindingDB Entry DOI: 10.7270/Q2VT1TS8
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
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50381948
PNG
(CHEMBL2023486)
Show SMILES CCc1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)[nH]n1
Show InChI InChI=1S/C24H24N4O4/c1-4-16-12-23(28-27-16)26-24(29)11-15-5-6-18(14-22(15)31-3)32-21-9-10-25-20-13-17(30-2)7-8-19(20)21/h5-10,12-14H,4,11H2,1-3H3,(H2,26,27,28,29)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
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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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
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50381949
PNG
(CHEMBL2023118)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)cn1
Show InChI InChI=1S/C24H24N4O4/c1-4-28-15-17(14-26-28)27-24(29)11-16-5-6-19(13-23(16)31-3)32-22-9-10-25-21-12-18(30-2)7-8-20(21)22/h5-10,12-15H,4,11H2,1-3H3,(H,27,29)
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n/an/a 0.700n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
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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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
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50381923
PNG
(CHEMBL2023117)
Show SMILES CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2OC)cn1
Show InChI InChI=1S/C25H26N4O5/c1-5-29-15-17(14-27-29)28-25(30)10-16-6-7-18(11-22(16)31-2)34-21-8-9-26-20-13-24(33-4)23(32-3)12-19(20)21/h6-9,11-15H,5,10H2,1-4H3,(H,28,30)
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n/an/a 0.900n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta


Bioorg Med Chem Lett 22: 3050-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.074
BindingDB Entry DOI: 10.7270/Q298881Z
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50383862
PNG
(CHEMBL2031168)
Show SMILES CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(O)=O)cc3)ccc12
Show InChI InChI=1/C26H26Cl2N4O4/c1-32-13-12-29-24-22(32)10-7-17(30-24)11-14-36-18-8-5-16(6-9-18)15-21(26(34)35)31-25(33)23-19(27)3-2-4-20(23)28/h2-10,21H,11-15H2,1H3,(H,29,30)(H,31,33)(H,34,35)/t21-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
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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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
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50383787
PNG
(CHEMBL2030806)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(O)=O)cc2)n1
Show InChI InChI=1/C27H31N3O4/c1-17-14-18(2)25(19(3)15-17)26(31)30-23(27(32)33)16-20-8-10-22(11-9-20)34-13-12-21-6-5-7-24(28-4)29-21/h5-11,14-15,23H,12-13,16H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/t23-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50383784
PNG
(CHEMBL2030810)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(O)=O)cc2)n1
Show InChI InChI=1/C23H26N4O5/c1-14-21(15(2)32-27-14)22(28)26-19(23(29)30)13-16-7-9-18(10-8-16)31-12-11-17-5-4-6-20(24-3)25-17/h4-10,19H,11-13H2,1-3H3,(H,24,25)(H,26,28)(H,29,30)/t19-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50383861
PNG
(CHEMBL2031160)
Show SMILES OC(=O)[C@H](Cc1ccc(OCCc2ccc3CCCNc3n2)cc1)NC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1/C26H25Cl2N3O4/c27-20-4-1-5-21(28)23(20)25(32)31-22(26(33)34)15-16-6-10-19(11-7-16)35-14-12-18-9-8-17-3-2-13-29-24(17)30-18/h1,4-11,22H,2-3,12-15H2,(H,29,30)(H,31,32)(H,33,34)/t22-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at integrin alphavbeta3 in human A375M cells assessed as inhibition of cell adhesion to fibrinogen in presence of Mg2+


Bioorg Med Chem Lett 22: 4111-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.063
BindingDB Entry DOI: 10.7270/Q26W9C3R
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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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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform


(Homo sapiens (Human))
BDBM50070324
PNG
(CHEMBL3408252)
Show SMILES C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(cc2c1oc(cc2=O)N1CCOCC1)C(=O)N(C)C
Show InChI InChI=1/C24H25ClFN3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of PI3Kbeta in PTEN-null human MDA-MB-468 cells assessed as inhibition of Akt phosphorylation after 2 hrs


J Med Chem 58: 943-62 (2015)


Article DOI: 10.1021/jm501629p
BindingDB Entry DOI: 10.7270/Q2VT1TS8
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50383801
PNG
(CHEMBL2030968)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)nc2)n1
Show InChI InChI=1/C23H22Cl2N4O4/c1-26-20-7-2-4-14(28-20)10-11-33-16-9-8-15(27-13-16)12-19(23(31)32)29-22(30)21-17(24)5-3-6-18(21)25/h2-9,13,19H,10-12H2,1H3,(H,26,28)(H,29,30)(H,31,32)/t19-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
More data for this
Ligand-Target Pair
ITGA5/ITGB1


(Homo sapiens (Human))
BDBM50383799
PNG
(CHEMBL2030805)
Show SMILES CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(O)=O)cc2)n1
Show InChI InChI=1/C26H29N3O4/c1-17-6-4-7-18(2)24(17)25(30)29-22(26(31)32)16-19-10-12-21(13-11-19)33-15-14-20-8-5-9-23(27-3)28-20/h4-13,22H,14-16H2,1-3H3,(H,27,28)(H,29,30)(H,31,32)/t22-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to integrin alpha5beta1


Bioorg Med Chem Lett 22: 4117-21 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.061
BindingDB Entry DOI: 10.7270/Q2M61M8P
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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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))
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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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
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