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Compile Data Set for Download or QSAR

Found 678 hits with Last Name = 'iwanowicz' and Initial = 'e'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50280255
PNG
(7-Amino-3-{[(S)-1-((R)-2-amino-3-phenyl-propionyl)...)
Show SMILES COC(=O)C(O)(OC)C(CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C23H36N4O6/c1-32-22(30)23(31,33-2)19(12-6-7-13-24)26-20(28)18-11-8-14-27(18)21(29)17(25)15-16-9-4-3-5-10-16/h3-5,9-10,17-19,31H,6-8,11-15,24-25H2,1-2H3,(H,26,28)/t17-,18+,19?,23?/m1/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Overall Inhibitory constant of the compound against thrombin was determined


Bioorg Med Chem Lett 2: 1607-1612 (1992)


Article DOI: 10.1016/S0960-894X(00)80440-0
BindingDB Entry DOI: 10.7270/Q2G44Q67
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50123324
PNG
(7-Methoxy-6-oxazol-5-yl-2-phenyl-1H-quinolin-4-one...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccccc1
Show InChI InChI=1S/C19H14N2O3/c1-23-18-9-16-13(7-14(18)19-10-20-11-24-19)17(22)8-15(21-16)12-5-3-2-4-6-12/h2-11H,1H3,(H,21,22)
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against IMPDH II with respect to IMP and NAD


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Human alpha-thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107463
PNG
((S)-1-((R)-2-Methanesulfonylamino-3-phenyl-propion...)
Show SMILES CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(N)=N
Show InChI InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
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8.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL




Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50039010
PNG
((S)-2-[(S)-2-(4-Guanidino-butyrylamino)-3-phenyl-p...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1
Show InChI InChI=1S/C32H49N7O4S/c1-21(2)18-25(29(42)38-24(19-22-10-5-3-6-11-22)28(41)31-35-16-17-44-31)39-30(43)26(20-23-12-7-4-8-13-23)37-27(40)14-9-15-36-32(33)34/h4,7-8,12-13,16-17,21-22,24-26,28,41H,3,5-6,9-11,14-15,18-20H2,1-2H3,(H,37,40)(H,38,42)(H,39,43)(H4,33,34,36)/t24-,25-,26-,28+/m0/s1
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22n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for thrombin was reported


J Med Chem 37: 2122-4 (1994)


BindingDB Entry DOI: 10.7270/Q2FQ9VPM
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50287156
PNG
(2-Benzyl-1H-indole-5-carboxamidine | CHEMBL287401)
Show SMILES NC(=N)c1ccc2[nH]c(Cc3ccccc3)cc2c1
Show InChI InChI=1S/C16H15N3/c17-16(18)12-6-7-15-13(9-12)10-14(19-15)8-11-4-2-1-3-5-11/h1-7,9-10,19H,8H2,(H3,17,18)
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260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of human alpha-thrombin catalytic activity


Bioorg Med Chem Lett 6: 1339-1344 (1996)


Article DOI: 10.1016/0960-894X(96)00229-6
BindingDB Entry DOI: 10.7270/Q2TM7B2Z
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Competitive kinetic for thrombin inhibition Ki was determined


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.00800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.00800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Trypsin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit thrombin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50228863
PNG
((S)-1-((R)-2-Methylamino-3-phenyl-propionyl)-pyrro...)
Show SMILES [#6]-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O
Show InChI InChI=1S/C21H32N6O3/c1-24-17(13-15-7-3-2-4-8-15)20(30)27-12-6-10-18(27)19(29)26-16(14-28)9-5-11-25-21(22)23/h2-4,7-8,14,16-18,24H,5-6,9-13H2,1H3,(H,26,29)(H4,22,23,25)/t16-,17+,18-/m0/s1
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n/an/a 0.0450n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Trypsin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.230n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Plasmin was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50151366
PNG
((2-Chloro-6-methyl-phenyl)-[8-((S)-3-methyl-pipera...)
Show SMILES C[C@H]1CN(CCN1)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2n1
Show InChI InChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)/t14-/m0/s1
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n/an/a>0.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Lyn kinase


J Med Chem 47: 4517-29 (2004)


Article DOI: 10.1021/jm030217e
BindingDB Entry DOI: 10.7270/Q2R210VQ
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit tissue-type plasminogen activator (t-PA) was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120101
PNG
((2-Chloro-6-methyl-phenyl)-[8-(4-methyl-piperazin-...)
Show SMILES CN1CCN(CC1)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-12-16(6-7-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)
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n/an/a 1n/an/an/an/an/an/a



Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120116
PNG
(CHEMBL108362 | N*4*-(2-Chloro-6-methyl-phenyl)-N*7...)
Show SMILES COc1cc2c(cc1NCCN(C)C)nc(Nc1c(C)cccc1Cl)c1cncn21
Show InChI InChI=1S/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)
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n/an/a 1.70n/an/an/an/an/an/a



Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112911
PNG
((2-Chloro-6-methyl-phenyl)-(6,7-dimethoxy-imidazo[...)
Show SMILES COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cncn23)c1OC
Show InChI InChI=1S/C19H17ClN4O2/c1-11-5-4-6-12(20)16(11)22-19-14-9-21-10-24(14)13-7-8-15(25-2)18(26-3)17(13)23-19/h4-10H,1-3H3,(H,22,23)
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n/an/a 2n/an/an/an/an/an/a



Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression syst...


Bioorg Med Chem Lett 12: 1361-4 (2002)


BindingDB Entry DOI: 10.7270/Q2R78DJ1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120087
PNG
((2-Chloro-6-methyl-phenyl)-[8-(4-ethyl-piperazin-1...)
Show SMILES CCN1CCN(CC1)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C23H25ClN6/c1-3-28-9-11-29(12-10-28)17-7-8-19-20(13-17)30-15-25-14-21(30)23(26-19)27-22-16(2)5-4-6-18(22)24/h4-8,13-15H,3,9-12H2,1-2H3,(H,26,27)
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n/an/a 2n/an/an/an/an/an/a



Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120090
PNG
(CHEMBL108686 | N*4*-(2-Chloro-6-methyl-phenyl)-N*8...)
Show SMILES CCN(CC)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C21H22ClN5/c1-4-26(5-2)15-9-10-17-18(11-15)27-13-23-12-19(27)21(24-17)25-20-14(3)7-6-8-16(20)22/h6-13H,4-5H2,1-3H3,(H,24,25)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of human alpha thrombin


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50107460
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES ONC(=N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
Show InChI InChI=1S/C28H38N6O5S/c29-28(31-37)33-16-13-22(14-17-33)19-30-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-40(38,39)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32,37H,7,12-20H2,(H2,29,31)(H,30,35)/t24-,25+/m1/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against hydrolysis of thrombin was determined


Bioorg Med Chem Lett 12: 45-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GX4C3P
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120094
PNG
((2-Chloro-6-methyl-phenyl)-(7,8-dimethoxy-imidazo[...)
Show SMILES COc1cc2nc(Nc3c(C)cccc3Cl)c3cncn3c2cc1OC
Show InChI InChI=1S/C19H17ClN4O2/c1-11-5-4-6-12(20)18(11)23-19-15-9-21-10-24(15)14-8-17(26-3)16(25-2)7-13(14)22-19/h4-10H,1-3H3,(H,22,23)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380371
PNG
(CHEMBL2017970)
Show SMILES Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(n2)N2CCOCC2)c(n1)C(F)(F)F
Show InChI InChI=1S/C22H19F3N8O/c23-22(24,25)19-15(12-28-20(26)32-19)17-10-18(31-21(30-17)33-5-7-34-8-6-33)29-14-9-13-3-1-2-4-16(13)27-11-14/h1-4,9-12H,5-8H2,(H2,26,28,32)(H,29,30,31)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha using 1-alpha-phosphotidylinositol as substrate by ATP depletion assay


ACS Med Chem Lett 2: 774-779 (2011)


Article DOI: 10.1021/ml200156t
BindingDB Entry DOI: 10.7270/Q2N29XXW
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380366
PNG
(CHEMBL2017965)
Show SMILES Nc1cc(Cl)c(cn1)-c1cc(Nc2cnc3ccccc3c2)nc(n1)N1CCOCC1
Show InChI InChI=1S/C22H20ClN7O/c23-17-10-20(24)26-13-16(17)19-11-21(29-22(28-19)30-5-7-31-8-6-30)27-15-9-14-3-1-2-4-18(14)25-12-15/h1-4,9-13H,5-8H2,(H2,24,26)(H,27,28,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha using 1-alpha-phosphotidylinositol as substrate by ATP depletion assay


ACS Med Chem Lett 2: 774-779 (2011)


Article DOI: 10.1021/ml200156t
BindingDB Entry DOI: 10.7270/Q2N29XXW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120125
PNG
((2-Chloro-6-methyl-phenyl)-[8-methoxy-7-(2-morphol...)
Show SMILES COc1cc2c(cc1OCCN1CCOCC1)nc(Nc1c(C)cccc1Cl)c1cncn21
Show InChI InChI=1S/C24H26ClN5O3/c1-16-4-3-5-17(25)23(16)28-24-20-14-26-15-30(20)19-13-21(31-2)22(12-18(19)27-24)33-11-8-29-6-9-32-10-7-29/h3-5,12-15H,6-11H2,1-2H3,(H,27,28)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120097
PNG
((7,8-Dimethoxy-imidazo[1,5-a]quinoxalin-4-yl)-(2,6...)
Show SMILES COc1cc2nc(Nc3c(C)cccc3C)c3cncn3c2cc1OC
Show InChI InChI=1S/C20H20N4O2/c1-12-6-5-7-13(2)19(12)23-20-16-10-21-11-24(16)15-9-18(26-4)17(25-3)8-14(15)22-20/h5-11H,1-4H3,(H,22,23)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112947
PNG
((6,7-Dimethoxy-imidazo[1,5-a]quinoxalin-4-yl)-(2,6...)
Show SMILES COc1ccc2c(nc(Nc3c(C)cccc3C)c3cncn23)c1OC
Show InChI InChI=1S/C20H20N4O2/c1-12-6-5-7-13(2)17(12)22-20-15-10-21-11-24(15)14-8-9-16(25-3)19(26-4)18(14)23-20/h5-11H,1-4H3,(H,22,23)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression syst...


Bioorg Med Chem Lett 12: 1361-4 (2002)


BindingDB Entry DOI: 10.7270/Q2R78DJ1
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380369
PNG
(CHEMBL2017968)
Show SMILES Nc1ncc(c(N)n1)-c1cc(Nc2cnc3ccccc3c2)nc(n1)N1CCOCC1
Show InChI InChI=1S/C21H21N9O/c22-19-15(12-25-20(23)29-19)17-10-18(28-21(27-17)30-5-7-31-8-6-30)26-14-9-13-3-1-2-4-16(13)24-11-14/h1-4,9-12H,5-8H2,(H,26,27,28)(H4,22,23,25,29)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha using 1-alpha-phosphotidylinositol as substrate by ATP depletion assay


ACS Med Chem Lett 2: 774-779 (2011)


Article DOI: 10.1021/ml200156t
BindingDB Entry DOI: 10.7270/Q2N29XXW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Fgr


(Homo sapiens (Human))
BDBM50151366
PNG
((2-Chloro-6-methyl-phenyl)-[8-((S)-3-methyl-pipera...)
Show SMILES C[C@H]1CN(CCN1)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2n1
Show InChI InChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)/t14-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Fgr protein kinase


J Med Chem 47: 4517-29 (2004)


Article DOI: 10.1021/jm030217e
BindingDB Entry DOI: 10.7270/Q2R210VQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120127
PNG
(CHEMBL106213 | N*4*-(2-Chloro-6-methyl-phenyl)-N*7...)
Show SMILES COc1cc2c(cc1NCCN(C)C)nc(Nc1c(C)cccc1Cl)c1cnc(C)n21
Show InChI InChI=1S/C23H27ClN6O/c1-14-7-6-8-16(24)22(14)28-23-20-13-26-15(2)30(20)19-12-21(31-5)18(11-17(19)27-23)25-9-10-29(3)4/h6-8,11-13,25H,9-10H2,1-5H3,(H,27,28)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120109
PNG
((2-Chloro-6-methyl-phenyl)-(8-methoxy-imidazo[1,5-...)
Show SMILES COc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C18H15ClN4O/c1-11-4-3-5-13(19)17(11)22-18-16-9-20-10-23(16)15-8-12(24-2)6-7-14(15)21-18/h3-10H,1-2H3,(H,21,22)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120128
PNG
(CHEMBL325986 | N*4*-(2-Chloro-6-methyl-phenyl)-N*8...)
Show SMILES Cc1cccc(Cl)c1Nc1nc2ccc(NCCCN3CCOCC3)cc2n2cncc12
Show InChI InChI=1S/C24H27ClN6O/c1-17-4-2-5-19(25)23(17)29-24-22-15-26-16-31(22)21-14-18(6-7-20(21)28-24)27-8-3-9-30-10-12-32-13-11-30/h2,4-7,14-16,27H,3,8-13H2,1H3,(H,28,29)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120093
PNG
((2-Chloro-6-methyl-phenyl)-(8-piperazin-1-yl-imida...)
Show SMILES Cc1cccc(Cl)c1Nc1nc2ccc(cc2n2cncc12)N1CCNCC1
Show InChI InChI=1S/C21H21ClN6/c1-14-3-2-4-16(22)20(14)26-21-19-12-24-13-28(19)18-11-15(5-6-17(18)25-21)27-9-7-23-8-10-27/h2-6,11-13,23H,7-10H2,1H3,(H,25,26)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Integrin beta-2/Intercellular adhesion molecule-1 /Leukocyte adhesion glycoprotein LFA-1 alpha


(Homo sapiens (Human))
BDBM50199036
PNG
(4-[(5S,9R)-3-(3,5-dichloro-phenyl)-1-methyl-2,4-di...)
Show SMILES CN1C(=O)N(C(=O)[C@]11CN(C[C@H]1c1ccc(cc1)C#N)C(=O)c1ccc2ncccc2c1)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C30H21Cl2N5O3/c1-35-29(40)37(24-13-22(31)12-23(32)14-24)28(39)30(35)17-36(16-25(30)19-6-4-18(15-33)5-7-19)27(38)21-8-9-26-20(11-21)3-2-10-34-26/h2-14,25H,16-17H2,1H3/t25-,30+/m0/s1
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Cerep

Curated by ChEMBL


Assay Description
Inhibition of LFA1-mediated adhesion of T cell to HUVEC


J Med Chem 49: 6946-9 (2006)


Article DOI: 10.1021/jm0610806
BindingDB Entry DOI: 10.7270/Q2SF2XC3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120089
PNG
((2-Chloro-6-methyl-phenyl)-[8-(3,5-dimethyl-pipera...)
Show SMILES CC1CN(CC(C)N1)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C23H25ClN6/c1-14-5-4-6-18(24)22(14)28-23-21-10-25-13-30(21)20-9-17(7-8-19(20)27-23)29-11-15(2)26-16(3)12-29/h4-10,13,15-16,26H,11-12H2,1-3H3,(H,27,28)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120130
PNG
(CHEMBL110732 | N-(4-(2-chloro-6-methylphenylamino)...)
Show SMILES CC(=O)Nc1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C19H16ClN5O/c1-11-4-3-5-14(20)18(11)24-19-17-9-21-10-25(17)16-8-13(22-12(2)26)6-7-15(16)23-19/h3-10H,1-2H3,(H,22,26)(H,23,24)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120104
PNG
(4-(2-Chloro-6-methyl-phenylamino)-imidazo[1,5-a]qu...)
Show SMILES Cc1cccc(Cl)c1Nc1nc2cc(O)c(O)cc2n2cncc12
Show InChI InChI=1S/C17H13ClN4O2/c1-9-3-2-4-10(18)16(9)21-17-13-7-19-8-22(13)12-6-15(24)14(23)5-11(12)20-17/h2-8,23-24H,1H3,(H,20,21)
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Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50151366
PNG
((2-Chloro-6-methyl-phenyl)-[8-((S)-3-methyl-pipera...)
Show SMILES C[C@H]1CN(CCN1)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2n1
Show InChI InChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)/t14-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Src kinase


J Med Chem 47: 4517-29 (2004)


Article DOI: 10.1021/jm030217e
BindingDB Entry DOI: 10.7270/Q2R210VQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120113
PNG
((2-chloro-6-methyl-phenyl)-(7,9-dioxa-2,5,10b-tria...)
Show SMILES Cc1cccc(Cl)c1Nc1nc2cc3OCOc3cc2n2cncc12
Show InChI InChI=1S/C18H13ClN4O2/c1-10-3-2-4-11(19)17(10)22-18-14-7-20-8-23(14)13-6-16-15(24-9-25-16)5-12(13)21-18/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 4n/an/an/an/an/an/a



Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120111
PNG
((2-Chloro-6-methyl-phenyl)-(8-morpholin-4-yl-imida...)
Show SMILES Cc1cccc(Cl)c1Nc1nc2ccc(cc2n2cncc12)N1CCOCC1
Show InChI InChI=1S/C21H20ClN5O/c1-14-3-2-4-16(22)20(14)25-21-19-12-23-13-27(19)18-11-15(5-6-17(18)24-21)26-7-9-28-10-8-26/h2-6,11-13H,7-10H2,1H3,(H,24,25)
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n/an/a 4n/an/an/an/an/an/a



Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50380367
PNG
(CHEMBL2017966)
Show SMILES Nc1cc(C#N)c(cn1)-c1cc(Nc2cnc3ccccc3c2)nc(n1)N1CCOCC1
Show InChI InChI=1S/C23H20N8O/c24-12-16-10-21(25)27-14-18(16)20-11-22(30-23(29-20)31-5-7-32-8-6-31)28-17-9-15-3-1-2-4-19(15)26-13-17/h1-4,9-11,13-14H,5-8H2,(H2,25,27)(H,28,29,30)
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n/an/a 4.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha using 1-alpha-phosphotidylinositol as substrate by ATP depletion assay


ACS Med Chem Lett 2: 774-779 (2011)


Article DOI: 10.1021/ml200156t
BindingDB Entry DOI: 10.7270/Q2N29XXW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112938
PNG
((E)-4-(2-chloro-6-methylphenylamino)-6,7-dimethoxy...)
Show SMILES COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cnc(CN=O)n23)c1OC
Show InChI InChI=1S/C20H18ClN5O3/c1-11-5-4-6-12(21)17(11)24-20-14-9-22-16(10-23-27)26(14)13-7-8-15(28-2)19(29-3)18(13)25-20/h4-9H,10H2,1-3H3,(H,24,25)
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n/an/a 4.30n/an/an/an/an/an/a



Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression syst...


Bioorg Med Chem Lett 12: 1361-4 (2002)


BindingDB Entry DOI: 10.7270/Q2R78DJ1
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50120225
PNG
(2-{[2-(4-Guanidino-butyrylamino)-3-(4-nitro-phenyl...)
Show SMILES CC(O)C(N(C)C(=O)C(Cc1ccc(cc1)[N+]([O-])=O)NC(=O)CCC[N-]C(N)=[NH2+])C(=O)NC(C)c1ccccc1
Show InChI InChI=1S/C27H37N7O6/c1-17(20-8-5-4-6-9-20)31-25(37)24(18(2)35)33(3)26(38)22(32-23(36)10-7-15-30-27(28)29)16-19-11-13-21(14-12-19)34(39)40/h4-6,8-9,11-14,17-18,22,24,35H,7,10,15-16H2,1-3H3,(H6,28,29,30,31,32,36,37)
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n/an/a 4.60n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit Coagulation factor X was determined


Bioorg Med Chem Lett 12: 3183-6 (2002)


BindingDB Entry DOI: 10.7270/Q20P0ZBK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM50151366
PNG
((2-Chloro-6-methyl-phenyl)-[8-((S)-3-methyl-pipera...)
Show SMILES C[C@H]1CN(CCN1)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2n1
Show InChI InChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)/t14-/m0/s1
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n/an/a>4.70n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Yes kinase


J Med Chem 47: 4517-29 (2004)


Article DOI: 10.1021/jm030217e
BindingDB Entry DOI: 10.7270/Q2R210VQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120108
PNG
(CHEMBL326476 | N*4*-(2-Chloro-6-methyl-phenyl)-N*8...)
Show SMILES CN(C)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C19H18ClN5/c1-12-5-4-6-14(20)18(12)23-19-17-10-21-11-25(17)16-9-13(24(2)3)7-8-15(16)22-19/h4-11H,1-3H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120115
PNG
(CHEMBL321862 | N*4*-(2-Chloro-6-fluoro-phenyl)-N*7...)
Show SMILES COc1cc2c(cc1NCCN(C)C)nc(Nc1c(F)cccc1Cl)c1cncn21
Show InChI InChI=1S/C21H22ClFN6O/c1-28(2)8-7-25-16-9-15-17(10-19(16)30-3)29-12-24-11-18(29)21(26-15)27-20-13(22)5-4-6-14(20)23/h4-6,9-12,25H,7-8H2,1-3H3,(H,26,27)
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n/an/a 5n/an/an/an/an/an/a



Bristol Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
50% inhibition of the phosphorylation of an exogenous substrate by human Lck enzyme.


Bioorg Med Chem Lett 12: 3153-6 (2002)


BindingDB Entry DOI: 10.7270/Q2NC60JR
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50123321
PNG
(7-Methoxy-6-oxazol-5-yl-2-m-tolyl-1H-quinolin-4-on...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1cccc(C)c1
Show InChI InChI=1S/C20H16N2O3/c1-12-4-3-5-13(6-12)16-8-18(23)14-7-15(20-10-21-11-25-20)19(24-2)9-17(14)22-16/h3-11H,1-2H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibition of human inosine monophosphate dehydrogenase IMPDH II


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50123333
PNG
(2-(4-Bromo-phenyl)-7-methoxy-6-oxazol-5-yl-1H-quin...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccc(Br)cc1
Show InChI InChI=1S/C19H13BrN2O3/c1-24-18-8-16-13(6-14(18)19-9-21-10-25-19)17(23)7-15(22-16)11-2-4-12(20)5-3-11/h2-10H,1H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibition of human inosine monophosphate dehydrogenase IMPDH II


Bioorg Med Chem Lett 13: 543-6 (2003)


BindingDB Entry DOI: 10.7270/Q2SJ1JZT
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50123358
PNG
(7-Methoxy-2-(4-methyl-3-morpholin-4-yl-phenyl)-6-o...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccc(C)c(c1)N1CCOCC1
Show InChI InChI=1S/C24H23N3O4/c1-15-3-4-16(9-21(15)27-5-7-30-8-6-27)19-11-22(28)17-10-18(24-13-25-14-31-24)23(29-2)12-20(17)26-19/h3-4,9-14H,5-8H2,1-2H3,(H,26,28)
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II


Bioorg Med Chem Lett 13: 547-51 (2003)


BindingDB Entry DOI: 10.7270/Q2NS0T7H
More data for this
Ligand-Target Pair
Inosine Monophosphate Dehydrogenase Type 2 (IMPDH2)


(Homo sapiens (Human))
BDBM50123355
PNG
(2-(3-Dimethylamino-indan-5-yl)-7-methoxy-6-oxazol-...)
Show SMILES COc1cc2nc(cc(O)c2cc1-c1cnco1)-c1ccc2CCC(N(C)C)c2c1
Show InChI InChI=1S/C24H23N3O3/c1-27(2)21-7-6-14-4-5-15(8-16(14)21)19-10-22(28)17-9-18(24-12-25-13-30-24)23(29-3)11-20(17)26-19/h4-5,8-13,21H,6-7H2,1-3H3,(H,26,28)
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n/an/a<5n/an/an/an/an/an/a



Bristol-Myers Squibb PRI

Curated by ChEMBL


Assay Description
Inhibitory activity against inosine monophosphate dehydrogenase IMPDH II


Bioorg Med Chem Lett 13: 547-51 (2003)


BindingDB Entry DOI: 10.7270/Q2NS0T7H
More data for this
Ligand-Target Pair
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