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Compile Data Set for Download or QSAR

Found 653 hits with Last Name = 'yu' and Initial = 'ch'   
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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4.80n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245603
PNG
(CHEMBL4096207)
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6n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245586
PNG
(CHEMBL4077123)
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8.90n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245587
PNG
(CHEMBL4077064)
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14n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50161162
PNG
(AVL-292 | CC-292 | SPEBRUTINIB | Spebrutinib)
Show SMILES COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)C=C)c3)n2)cc1
Show InChI InChI=1S/C19H18ClN3O/c20-13-9-11-7-8-21-14-6-5-10-3-1-2-4-12(10)16(14)15(11)18-17(13)22-19(24)23-18/h1-4,9,14,16,21H,5-8H2,(H2,22,23,24)/t14-,16-/m0/s1
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21n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50020471
PNG
(CHEMBL3290142)
Show SMILES Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1C(=O)Nc1cnc(Nc2cccc(NC(=O)C=C)c2)nc1
Show InChI InChI=1S/C29H23F3N6O3/c1-3-25(39)35-20-8-5-9-21(13-20)38-28-33-15-23(16-34-28)37-27(41)24-14-22(11-10-17(24)2)36-26(40)18-6-4-7-19(12-18)29(30,31)32/h3-16H,1H2,2H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38)
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27n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245588
PNG
(CHEMBL4085868)
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113n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50403056
PNG
(CHEMBL2216827)
Show SMILES CNC(=O)c1cc(Oc2ccc(Nc3ncc(F)c(Nc4cccc(NC(=O)C=C)c4)n3)cc2)ccn1
Show InChI InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
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209n/an/an/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50118975
PNG
(4-(4-Methoxy-benzenesulfonyl)-1-(thiophene-2-carbo...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2N(CC1C(=O)NO)C(=O)c1cccs1
Show InChI InChI=1S/C22H21N3O6S2/c1-31-16-8-10-17(11-9-16)33(29,30)25-13-15-5-2-3-6-18(15)24(14-19(25)21(26)23-28)22(27)20-7-4-12-32-20/h2-12,19,28H,13-14H2,1H3,(H,23,26)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of matrix metalloprotease-13.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333919
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)o1 |r|
Show InChI InChI=1S/C27H22Cl2N2O8S/c1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/t20-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333919
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)o1 |r|
Show InChI InChI=1S/C27H22Cl2N2O8S/c1-40(36,37)22-5-4-17(39-22)12-20(27(34)35)30-25(32)23-19(28)10-16-13-31(8-6-18(16)24(23)29)26(33)15-3-2-14-7-9-38-21(14)11-15/h2-5,7,9-11,20H,6,8,12-13H2,1H3,(H,30,32)(H,34,35)/t20-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50324826
PNG
((2S)-2-(2,6-dichloro-4-(3-hydroxy-3-(3-hydroxyphen...)
Show SMILES OC(CCc1cc(Cl)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(O)=O)c(Cl)c1)c1cccc(O)c1 |r|
Show InChI InChI=1S/C24H22Cl2N2O6S/c25-16-9-13(6-7-19(30)14-3-1-4-15(29)11-14)10-17(26)21(16)23(32)28-18(24(33)34)12-27-22(31)20-5-2-8-35-20/h1-5,8-11,18-19,29-30H,6-7,12H2,(H,27,31)(H,28,32)(H,33,34)/t18-,19?/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1 by ELISA


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386338
PNG
(CHEMBL2048036)
Show SMILES CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C30H26Cl2N2O7S/c1-2-42(39,40)21-5-3-4-17(12-21)13-24(30(37)38)33-28(35)26-23(31)14-20-16-34(10-8-22(20)27(26)32)29(36)19-7-6-18-9-11-41-25(18)15-19/h3-7,9,11-12,14-15,24H,2,8,10,13,16H2,1H3,(H,33,35)(H,37,38)/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM15459
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1cc(ccn1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer



Assay Description
The IC50s were determined by incubating each test compound with activated p38-alpha in a 96-well plate that had been pre-treated with ATF-2-GST to al...


Bioorg Med Chem Lett 14: 919-23 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.023
BindingDB Entry DOI: 10.7270/Q28050V6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2


(Homo sapiens (Human))
BDBM50386331
PNG
(CHEMBL2048028)
Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
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n/an/a 2.98n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ICAM-1 adhesion into human Jurkat cells after 1 hr


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386328
PNG
(CHEMBL2048025)
Show SMILES CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)c1 |r|
Show InChI InChI=1S/C27H23Cl3N2O6S/c1-39(37,38)19-4-2-3-15(11-19)12-22(27(35)36)31-25(33)23-21(29)13-17-14-32(10-9-20(17)24(23)30)26(34)16-5-7-18(28)8-6-16/h2-8,11,13,22H,9-10,12,14H2,1H3,(H,31,33)(H,35,36)/t22-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50132632
PNG
((2R,3S)-4-Acetyl-3-methyl-1-[4-(2-methyl-benzyloxy...)
Show SMILES C[C@H]1[C@@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2ccccc2C)cc1)C(=O)NO
Show InChI InChI=1S/C22H27N3O6S/c1-15-6-4-5-7-18(15)14-31-19-8-10-20(11-9-19)32(29,30)25-13-12-24(17(3)26)16(2)21(25)22(27)23-28/h4-11,16,21,28H,12-14H2,1-3H3,(H,23,27)/t16-,21+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of matrix metalloprotease-13.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50132620
PNG
((2R,3S)-4-Acetyl-1-[4-(4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@H]1[C@@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)C(=O)NO
Show InChI InChI=1S/C21H24FN3O6S/c1-14-20(21(27)23-28)25(12-11-24(14)15(2)26)32(29,30)19-9-7-18(8-10-19)31-13-16-3-5-17(22)6-4-16/h3-10,14,20,28H,11-13H2,1-2H3,(H,23,27)/t14-,20+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of matrix metalloprotease-13.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50054654
PNG
(CHEMBL4068839)
Show SMILES CC(C)(C)OC(=O)N1CC(=O)N2Cc3c(ncn3-c3cccc1c23)-c1noc(n1)C1CC1
Show InChI InChI=1S/C22H22N6O4/c1-22(2,3)31-21(30)26-10-16(29)27-9-15-17(19-24-20(32-25-19)12-7-8-12)23-11-28(15)14-6-4-5-13(26)18(14)27/h4-6,11-12H,7-10H2,1-3H3
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n/an/a 3.20n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL




J Med Chem 60: 2944-2962 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01907
More data for this
Ligand-Target Pair
Mixed lineage kinase 7


(Homo sapiens (Human))
BDBM50268010
PNG
(CHEMBL4098896)
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n/an/a 3.30n/an/an/an/an/an/a



State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau , Macao, China.

Curated by ChEMBL




J Med Chem 60: 5927-5932 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00572
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386325
PNG
(CHEMBL2048402)
Show SMILES NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc3ccoc3c2)C(O)=O)c1 |r|
Show InChI InChI=1S/C28H23Cl2N3O7S/c29-21-12-18-14-33(27(35)17-5-4-16-7-9-40-23(16)13-17)8-6-20(18)25(30)24(21)26(34)32-22(28(36)37)11-15-2-1-3-19(10-15)41(31,38)39/h1-5,7,9-10,12-13,22H,6,8,11,14H2,(H,32,34)(H,36,37)(H2,31,38,39)/t22-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50132625
PNG
((2S,3R)-3-Hydroxycarbamoyl-2-methyl-4-[4-(2-methyl...)
Show SMILES COC(=O)N1CCN([C@H]([C@@H]1C)C(=O)NO)S(=O)(=O)c1ccc(OCc2ccccc2C)cc1
Show InChI InChI=1S/C22H27N3O7S/c1-15-6-4-5-7-17(15)14-32-18-8-10-19(11-9-18)33(29,30)25-13-12-24(22(27)31-3)16(2)20(25)21(26)23-28/h4-11,16,20,28H,12-14H2,1-3H3,(H,23,26)/t16-,20+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of matrix metalloprotease-13.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50132628
PNG
((2R,3S)-4-Methanesulfonyl-3-methyl-1-[4-(2-methyl-...)
Show SMILES C[C@H]1[C@@H](N(CCN1S(C)(=O)=O)S(=O)(=O)c1ccc(OCc2ccccc2C)cc1)C(=O)NO
Show InChI InChI=1S/C21H27N3O7S2/c1-15-6-4-5-7-17(15)14-31-18-8-10-19(11-9-18)33(29,30)24-13-12-23(32(3,27)28)16(2)20(24)21(25)22-26/h4-11,16,20,26H,12-14H2,1-3H3,(H,22,25)/t16-,20+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of matrix metalloprotease-13.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50132638
PNG
((2S,3R)-2-Methyl-4-[4-(2-methyl-benzyloxy)-benzene...)
Show SMILES CC(C)NC(=O)N1CCN([C@H]([C@@H]1C)C(=O)NO)S(=O)(=O)c1ccc(OCc2ccccc2C)cc1
Show InChI InChI=1S/C24H32N4O6S/c1-16(2)25-24(30)27-13-14-28(22(18(27)4)23(29)26-31)35(32,33)21-11-9-20(10-12-21)34-15-19-8-6-5-7-17(19)3/h5-12,16,18,22,31H,13-15H2,1-4H3,(H,25,30)(H,26,29)/t18-,22+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of matrix metalloprotease-13.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Aurora Kinase A (Aurora-A)


(Mus musculus (mouse))
BDBM26333
PNG
(1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)ph...)
Show SMILES FC(F)(F)c1cc(CN2CCCC2)cc(NC(=O)Nc2ncc(CCNc3ncnc4ccsc34)s2)c1
Show InChI InChI=1S/C24H24F3N7OS2/c25-24(26,27)16-9-15(13-34-6-1-2-7-34)10-17(11-16)32-22(35)33-23-29-12-18(37-23)3-5-28-21-20-19(4-8-36-20)30-14-31-21/h4,8-12,14H,1-3,5-7,13H2,(H,28,30,31)(H2,29,32,33,35)
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n/an/a 4n/an/an/an/a7.221



Sunesis Pharmaceuticals



Assay Description
Compounds were diluted into assay buffer containing Aurora kinase and FAM-PKAtide. The kinase reaction was initiated by adding ATP in assay buffer. T...


Bioorg Med Chem Lett 18: 4880-4 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.073
BindingDB Entry DOI: 10.7270/Q279430N
More data for this
Ligand-Target Pair
Mixed lineage kinase 7


(Homo sapiens (Human))
BDBM50268018
PNG
(CHEMBL4096439)
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n/an/a 4.20n/an/an/an/an/an/a



State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau , Macao, China.

Curated by ChEMBL




J Med Chem 60: 5927-5932 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00572
More data for this
Ligand-Target Pair
Mixed lineage kinase 7


(Homo sapiens (Human))
BDBM50268016
PNG
(CHEMBL4080860)
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n/an/a 5n/an/an/an/an/an/a



State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau , Macao, China.

Curated by ChEMBL




J Med Chem 60: 5927-5932 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00572
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324824
PNG
((S)-2-(2-(benzofuran-2-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1cc2ccccc2o1 |r|
Show InChI InChI=1S/C27H21Cl2N3O6S/c28-17-10-15-13-32(26(35)20-11-14-4-1-2-5-19(14)38-20)8-7-16(15)23(29)22(17)25(34)31-18(27(36)37)12-30-24(33)21-6-3-9-39-21/h1-6,9-11,18H,7-8,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells by cell migration assay


Bioorg Med Chem Lett 20: 5269-73 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.145
BindingDB Entry DOI: 10.7270/Q2N58MKB
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50324822
PNG
((S)-2-(2-(benzofuran-6-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES OC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(Cl)cc2CN(CCc2c1Cl)C(=O)c1ccc2ccoc2c1 |r|
Show InChI InChI=1S/C27H21Cl2N3O6S/c28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h1-4,6,8-11,19H,5,7,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t19-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333915
PNG
((S)-2-(2-(benzofuran-2-carbonyl)-5,7-dichloro-1,2,...)
Show SMILES CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2cc3ccccc3o2)C(O)=O)nn1 |r|
Show InChI InChI=1S/C27H25Cl2N5O5/c1-14(2)34-13-17(31-32-34)11-20(27(37)38)30-25(35)23-19(28)9-16-12-33(8-7-18(16)24(23)29)26(36)22-10-15-5-3-4-6-21(15)39-22/h3-6,9-10,13-14,20H,7-8,11-12H2,1-2H3,(H,30,35)(H,37,38)/t20-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50132634
PNG
((2R,3S)-4-Acetyl-3-methyl-1-[4-(2-methyl-pyridin-3...)
Show SMILES C[C@H]1[C@@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2cccnc2C)cc1)C(=O)NO
Show InChI InChI=1S/C21H26N4O6S/c1-14-17(5-4-10-22-14)13-31-18-6-8-19(9-7-18)32(29,30)25-12-11-24(16(3)26)15(2)20(25)21(27)23-28/h4-10,15,20,28H,11-13H2,1-3H3,(H,23,27)/t15-,20+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50310621
PNG
(CHEMBL1079538 | N-(4-(6-(trifluoromethyl)-3H-imida...)
Show SMILES FC(F)(F)c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Show InChI InChI=1S/C21H16F3N7S/c22-21(23,24)13-9-16-18(26-10-13)31-20(30-16)29-14-3-1-12(2-4-14)5-7-25-19-17-15(6-8-32-17)27-11-28-19/h1-4,6,8-11H,5,7H2,(H,25,27,28)(H2,26,29,30,31)
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n/an/a 5n/an/an/an/an/an/a



Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora B after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50113040
PNG
((2R,4R)-1-[4-(4-Fluoro-benzyloxy)-benzenesulfonyl]...)
Show SMILES COC(=O)[C@@H]1CCN([C@H](C1)C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
Show InChI InChI=1S/C21H23FN2O7S/c1-30-21(26)15-10-11-24(19(12-15)20(25)23-27)32(28,29)18-8-6-17(7-9-18)31-13-14-2-4-16(22)5-3-14/h2-9,15,19,27H,10-13H2,1H3,(H,23,25)/t15-,19-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 12: 1387-90 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X30
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50113041
PNG
((2R,5R)-5-Hydroxy-1-[4-(2-trifluoromethyl-benzylox...)
Show SMILES ONC(=O)[C@H]1CC[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C20H21F3N2O6S/c21-20(22,23)17-4-2-1-3-13(17)12-31-15-6-8-16(9-7-15)32(29,30)25-11-14(26)5-10-18(25)19(27)24-28/h1-4,6-9,14,18,26,28H,5,10-12H2,(H,24,27)/t14-,18-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 12: 1387-90 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X30
More data for this
Ligand-Target Pair
Mixed lineage kinase 7


(Homo sapiens (Human))
BDBM50268020
PNG
(CHEMBL4104859)
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n/an/a 5.10n/an/an/an/an/an/a



State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau , Macao, China.

Curated by ChEMBL




J Med Chem 60: 5927-5932 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00572
More data for this
Ligand-Target Pair
Mixed lineage kinase 7


(Homo sapiens (Human))
BDBM50268037
PNG
(CHEMBL4091071)
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n/an/a 5.10n/an/an/an/an/an/a



State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau , Macao, China.

Curated by ChEMBL




J Med Chem 60: 5927-5932 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00572
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245588
PNG
(CHEMBL4085868)
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n/an/a 5.80n/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50386326
PNG
(CHEMBL2048024)
Show SMILES CS(=O)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2ccc(Cl)cc2)C(O)=O)o1 |r|
Show InChI InChI=1S/C25H21Cl3N2O7S/c1-38(35,36)20-7-6-16(37-20)11-19(25(33)34)29-23(31)21-18(27)10-14-12-30(9-8-17(14)22(21)28)24(32)13-2-4-15(26)5-3-13/h2-7,10,19H,8-9,11-12H2,1H3,(H,29,31)(H,33,34)/t19-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-gluco...


ACS Med Chem Lett 3: 203-206 (2012)


Article DOI: 10.1021/ml2002482
BindingDB Entry DOI: 10.7270/Q2BV7HP5
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50132628
PNG
((2R,3S)-4-Methanesulfonyl-3-methyl-1-[4-(2-methyl-...)
Show SMILES C[C@H]1[C@@H](N(CCN1S(C)(=O)=O)S(=O)(=O)c1ccc(OCc2ccccc2C)cc1)C(=O)NO
Show InChI InChI=1S/C21H27N3O7S2/c1-15-6-4-5-7-17(15)14-31-18-8-10-19(11-9-18)33(29,30)24-13-12-23(32(3,27)28)16(2)20(24)21(25)22-26/h4-11,16,20,26H,12-14H2,1-3H3,(H,22,25)/t16-,20+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50132636
PNG
((2R,3S)-4-Acetyl-1-[4-(3,5-difluoro-benzyloxy)-ben...)
Show SMILES C[C@H]1[C@@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1)C(=O)NO
Show InChI InChI=1S/C21H23F2N3O6S/c1-13-20(21(28)24-29)26(8-7-25(13)14(2)27)33(30,31)19-5-3-18(4-6-19)32-12-15-9-16(22)11-17(23)10-15/h3-6,9-11,13,20,29H,7-8,12H2,1-2H3,(H,24,28)/t13-,20+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50132621
PNG
((2S,3R)-3-Hydroxycarbamoyl-2-methyl-4-[4-(2-methyl...)
Show SMILES CCOC(=O)N1CCN([C@H]([C@@H]1C)C(=O)NO)S(=O)(=O)c1ccc(OCc2ccccc2C)cc1
Show InChI InChI=1S/C23H29N3O7S/c1-4-32-23(28)25-13-14-26(21(17(25)3)22(27)24-29)34(30,31)20-11-9-19(10-12-20)33-15-18-8-6-5-7-16(18)2/h5-12,17,21,29H,4,13-15H2,1-3H3,(H,24,27)/t17-,21+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of matrix metalloprotease-13.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50113028
PNG
((2R,4S)-4-Hydroxy-1-[4-(2-methyl-benzyloxy)-benzen...)
Show SMILES Cc1ccccc1COc1ccc(cc1)S(=O)(=O)N1CC[C@H](O)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C20H24N2O6S/c1-14-4-2-3-5-15(14)13-28-17-6-8-18(9-7-17)29(26,27)22-11-10-16(23)12-19(22)20(24)21-25/h2-9,16,19,23,25H,10-13H2,1H3,(H,21,24)/t16-,19+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant tumor necrosis factor alpha converting enzyme


Bioorg Med Chem Lett 12: 1387-90 (2002)


BindingDB Entry DOI: 10.7270/Q2GQ6X30
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50132632
PNG
((2R,3S)-4-Acetyl-3-methyl-1-[4-(2-methyl-benzyloxy...)
Show SMILES C[C@H]1[C@@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2ccccc2C)cc1)C(=O)NO
Show InChI InChI=1S/C22H27N3O6S/c1-15-6-4-5-7-18(15)14-31-19-8-10-20(11-9-19)32(29,30)25-13-12-24(17(3)26)16(2)21(25)22(27)23-28/h4-11,16,21,28H,12-14H2,1-3H3,(H,23,27)/t16-,21+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50132620
PNG
((2R,3S)-4-Acetyl-1-[4-(4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@H]1[C@@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)C(=O)NO
Show InChI InChI=1S/C21H24FN3O6S/c1-14-20(21(27)23-28)25(12-11-24(14)15(2)26)32(29,30)19-9-7-18(8-10-19)31-13-16-3-5-17(22)6-4-16/h3-10,14,20,28H,11-13H2,1-2H3,(H,23,27)/t14-,20+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50310608
PNG
(CHEMBL1077729 | N-(4-(5-(trifluoromethyl)-1H-benzo...)
Show SMILES FC(F)(F)c1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Show InChI InChI=1S/C22H17F3N6S/c23-22(24,25)14-3-6-16-18(11-14)31-21(30-16)29-15-4-1-13(2-5-15)7-9-26-20-19-17(8-10-32-19)27-12-28-20/h1-6,8,10-12H,7,9H2,(H,26,27,28)(H2,29,30,31)
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Sunesis Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Aurora B after 60 mins


Bioorg Med Chem Lett 19: 5158-61 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.016
BindingDB Entry DOI: 10.7270/Q2T72HK2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245586
PNG
(CHEMBL4077123)
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n/an/a 7n/an/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL




Eur J Med Chem 131: 107-125 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.001
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50333917
PNG
((S)-2-(5,7-dichloro-2-(pyrazolo[1,5-a]pyridine-2-c...)
Show SMILES CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3CN(CCc3c2Cl)C(=O)c2cc3ccccn3n2)C(O)=O)nn1 |r|
Show InChI InChI=1S/C26H25Cl2N7O4/c1-14(2)35-13-16(30-32-35)10-21(26(38)39)29-24(36)22-19(27)9-15-12-33(8-6-18(15)23(22)28)25(37)20-11-17-5-3-4-7-34(17)31-20/h3-5,7,9,11,13-14,21H,6,8,10,12H2,1-2H3,(H,29,36)(H,38,39)/t21-/m0/s1
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Sunesis Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells


Bioorg Med Chem Lett 21: 307-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.014
BindingDB Entry DOI: 10.7270/Q2WW7HXM
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50132626
PNG
((2R,3S)-4-Acetyl-1-[4-(2-ethyl-benzyloxy)-benzenes...)
Show SMILES CCc1ccccc1COc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C)[C@@H]1C(=O)NO)C(C)=O
Show InChI InChI=1S/C23H29N3O6S/c1-4-18-7-5-6-8-19(18)15-32-20-9-11-21(12-10-20)33(30,31)26-14-13-25(17(3)27)16(2)22(26)23(28)24-29/h5-12,16,22,29H,4,13-15H2,1-3H3,(H,24,28)/t16-,22+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50132623
PNG
((2R,3S)-4-Acetyl-1-[4-(5-fluoro-2-methyl-benzyloxy...)
Show SMILES C[C@H]1[C@@H](N(CCN1C(C)=O)S(=O)(=O)c1ccc(OCc2cc(F)ccc2C)cc1)C(=O)NO
Show InChI InChI=1S/C22H26FN3O6S/c1-14-4-5-18(23)12-17(14)13-32-19-6-8-20(9-7-19)33(30,31)26-11-10-25(16(3)27)15(2)21(26)22(28)24-29/h4-9,12,15,21,29H,10-11,13H2,1-3H3,(H,24,28)/t15-,21+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50132624
PNG
((S)-3-(Formyl-hydroxy-amino)-2-isobutyl-4-methyl-p...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1
Show InChI InChI=1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16-,17?,19-,20-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of matrix metalloprotease-13.


Bioorg Med Chem Lett 13: 3243-6 (2003)


BindingDB Entry DOI: 10.7270/Q2Q23ZMM
More data for this
Ligand-Target Pair
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