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Compile Data Set for Download or QSAR

Found 2612 hits with Last Name = 'doweyko' and Initial = 'am'   
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
Dihydrofolate reductase


(Escherichia coli)
BDBM50027973
PNG
(6-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(O)=O)c1Br
Show InChI InChI=1S/C18H23BrN4O4/c1-26-13-8-11(7-12-10-22-18(21)23-17(12)20)9-14(16(13)19)27-6-4-2-3-5-15(24)25/h8-10H,2-7H2,1H3,(H,24,25)(H4,20,21,22,23)
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0.0120n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026300
PNG
(6-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(O)=O)c1OC
Show InChI InChI=1S/C19H26N4O5/c1-26-14-9-12(8-13-11-22-19(21)23-18(13)20)10-15(17(14)27-2)28-7-5-3-4-6-16(24)25/h9-11H,3-8H2,1-2H3,(H,24,25)(H4,20,21,22,23)
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0.0240n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50027972
PNG
(7-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1Br
Show InChI InChI=1S/C19H25BrN4O4/c1-27-14-9-12(8-13-11-23-19(22)24-18(13)21)10-15(17(14)20)28-7-5-3-2-4-6-16(25)26/h9-11H,2-8H2,1H3,(H,25,26)(H4,21,22,23,24)
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0.0290n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50027971
PNG
(4-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(O)=O)c1Br
Show InChI InChI=1S/C16H19BrN4O4/c1-24-11-6-9(5-10-8-20-16(19)21-15(10)18)7-12(14(11)17)25-4-2-3-13(22)23/h6-8H,2-5H2,1H3,(H,22,23)(H4,18,19,20,21)
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0.0320n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026308
PNG
(4-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCC(O)=O)c1OC
Show InChI InChI=1S/C17H22N4O5/c1-24-12-7-10(6-11-9-20-17(19)21-16(11)18)8-13(15(12)25-2)26-5-3-4-14(22)23/h7-9H,3-6H2,1-2H3,(H,22,23)(H4,18,19,20,21)
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0.0350n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50027975
PNG
(5-[2-Bromo-5-(2,4-diamino-pyrimidin-5-ylmethyl)-3-...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(O)=O)c1Br
Show InChI InChI=1S/C17H21BrN4O4/c1-25-12-7-10(6-11-9-21-17(20)22-16(11)19)8-13(15(12)18)26-5-3-2-4-14(23)24/h7-9H,2-6H2,1H3,(H,23,24)(H4,19,20,21,22)
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0.0400n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16318
PNG
(3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-...)
Show SMILES CNc1nc(Nc2cc(ccc2C)C(=O)NOC)c(C#N)c(n1)N(C)CC(C)(C)C
Show InChI InChI=1S/C21H29N7O2/c1-13-8-9-14(19(29)27-30-7)10-16(13)24-17-15(11-22)18(26-20(23-5)25-17)28(6)12-21(2,3)4/h8-10H,12H2,1-7H3,(H,27,29)(H2,23,24,25,26)
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0.0470 -58.4n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026318
PNG
(7-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCCCC(O)=O)c1OC
Show InChI InChI=1S/C20H28N4O5/c1-27-15-10-13(9-14-12-23-20(22)24-19(14)21)11-16(18(15)28-2)29-8-6-4-3-5-7-17(25)26/h10-12H,3-9H2,1-2H3,(H,25,26)(H4,21,22,23,24)
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0.0500n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16319
PNG
(3-({2-amino-5-cyano-6-[(2,2-dimethylpropyl)(methyl...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(N)nc(N(C)CC(C)(C)C)c2C#N)c1
Show InChI InChI=1S/C20H27N7O2/c1-12-7-8-13(18(28)26-29-6)9-15(12)23-16-14(10-21)17(25-19(22)24-16)27(5)11-20(2,3)4/h7-9H,11H2,1-6H3,(H,26,28)(H3,22,23,24,25)
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0.0500 -58.2n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16317
PNG
(3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]-...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(nc(N(C)CC(C)(C)C)c2C#N)N2CCCN(C)CC2)c1
Show InChI InChI=1S/C26H38N8O2/c1-18-9-10-19(24(35)31-36-7)15-21(18)28-22-20(16-27)23(33(6)17-26(2,3)4)30-25(29-22)34-12-8-11-32(5)13-14-34/h9-10,15H,8,11-14,17H2,1-7H3,(H,31,35)(H,28,29,30)
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0.0570 -57.9n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16329
PNG
(3-({2-amino-5-cyano-6-[(1-methylethyl)amino]pyrimi...)
Show SMILES CC(C)Nc1nc(N)nc(Nc2cc(ccc2C)C(=O)Nc2ccon2)c1C#N
Show InChI InChI=1S/C19H20N8O2/c1-10(2)22-16-13(9-20)17(26-19(21)25-16)23-14-8-12(5-4-11(14)3)18(28)24-15-6-7-29-27-15/h4-8,10H,1-3H3,(H,24,27,28)(H4,21,22,23,25,26)
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0.0570 -57.9n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026314
PNG
(5-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(O)=O)c1OC
Show InChI InChI=1S/C18H24N4O5/c1-25-13-8-11(7-12-10-21-18(20)22-17(12)19)9-14(16(13)26-2)27-6-4-3-5-15(23)24/h8-10H,3-7H2,1-2H3,(H,23,24)(H4,19,20,21,22)
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0.0660n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.120n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2BV7J4D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16320
PNG
(3-({5-cyano-6-[(2,2-dimethylpropyl)(methyl)amino]p...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2ncnc(N(C)CC(C)(C)C)c2C#N)c1
Show InChI InChI=1S/C20H26N6O2/c1-13-7-8-14(19(27)25-28-6)9-16(13)24-17-15(10-21)18(23-12-22-17)26(5)11-20(2,3)4/h7-9,12H,11H2,1-6H3,(H,25,27)(H,22,23,24)
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0.150 -55.5n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16330
PNG
(3-{[2-amino-5-cyano-6-(cyclopentylamino)pyrimidin-...)
Show SMILES Cc1ccc(cc1Nc1nc(N)nc(NC2CCCC2)c1C#N)C(=O)Nc1ccon1
Show InChI InChI=1S/C21H22N8O2/c1-12-6-7-13(20(30)26-17-8-9-31-29-17)10-16(12)25-19-15(11-22)18(27-21(23)28-19)24-14-4-2-3-5-14/h6-10,14H,2-5H2,1H3,(H,26,29,30)(H4,23,24,25,27,28)
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0.160 -55.3n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50376226
PNG
(CHEMBL259922)
Show SMILES Cc1ccc(cc1Nc1ncnc2n(ncc12)-c1ccccc1)C(=O)Nc1ccon1
Show InChI InChI=1S/C22H17N7O2/c1-14-7-8-15(22(30)27-19-9-10-31-28-19)11-18(14)26-20-17-12-25-29(21(17)24-13-23-20)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,24,26)(H,27,28,30)
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation


Bioorg Med Chem Lett 18: 2652-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.019
BindingDB Entry DOI: 10.7270/Q2C53MR6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50376226
PNG
(CHEMBL259922)
Show SMILES Cc1ccc(cc1Nc1ncnc2n(ncc12)-c1ccccc1)C(=O)Nc1ccon1
Show InChI InChI=1S/C22H17N7O2/c1-14-7-8-15(22(30)27-19-9-10-31-28-19)11-18(14)26-20-17-12-25-29(21(17)24-13-23-20)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,24,26)(H,27,28,30)
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated myelin basic protein phosphorylation


Bioorg Med Chem Lett 18: 2652-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.019
BindingDB Entry DOI: 10.7270/Q2C53MR6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50009242
PNG
(CHEMBL48565 | {(S)-1-[(1S,2S,3R,4S)-1-Benzyl-4-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2BV7J4D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000810
PNG
(CHEMBL299659)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C39H45N3O7/c1-27(2)34(42-39(47)49-26-31-21-13-6-14-22-31)37(45)40-32(23-28-15-7-3-8-16-28)35(43)36(44)33(24-29-17-9-4-10-18-29)41-38(46)48-25-30-19-11-5-12-20-30/h3-22,27,32-36,43-44H,23-26H2,1-2H3,(H,40,45)(H,41,46)(H,42,47)/t32-,33-,34-,35+,36+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2BV7J4D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000751
PNG
(CHEMBL300050)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32+,33-,35-,36-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2BV7J4D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348414
PNG
(CHEMBL1800984)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2cc(O)ccc12)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H18N2O3S/c1-20(2,18(24)22-19-21-9-10-26-19)17-13-5-3-4-6-15(13)25-16-11-12(23)7-8-14(16)17/h3-11,17,23H,1-2H3,(H,21,22,24)/t17-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000664
PNG
(CHEMBL295414)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccc(OCC(O)=O)cc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H42N2O8/c1-35(2,3)45-34(43)36-28(18-22-9-5-4-6-10-22)29(38)20-25(17-23-13-15-26(16-14-23)44-21-31(40)41)33(42)37-32-27-12-8-7-11-24(27)19-30(32)39/h4-16,25,28-30,32,38-39H,17-21H2,1-3H3,(H,36,43)(H,37,42)(H,40,41)/t25?,28-,29-,30+,32?/m0/s1
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0.340n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2BV7J4D
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50026307
PNG
(3-[5-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,3-dimeth...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCC(O)=O)c1OC
Show InChI InChI=1S/C16H20N4O5/c1-23-11-6-9(5-10-8-19-16(18)20-15(10)17)7-12(14(11)24-2)25-4-3-13(21)22/h6-8H,3-5H2,1-2H3,(H,21,22)(H4,17,18,19,20)
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0.372n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000753
PNG
(CHEMBL300968)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39-,40-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2BV7J4D
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348407
PNG
(CHEMBL1801006)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(Br)c1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H19BrN2O2S/c1-20(2,18(25)23-19-22-10-11-26-19)17(13-6-4-3-5-7-13)14-8-9-16(24)15(21)12-14/h3-12,17,24H,1-2H3,(H,22,23,25)/t17-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348412
PNG
(CHEMBL1800982)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(Br)c1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H18BrN3O2S/c1-19(2,17(25)22-18-23-21-11-26-18)16(12-6-4-3-5-7-12)13-8-9-15(24)14(20)10-13/h3-11,16,24H,1-2H3,(H,22,23,25)/t16-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16325
PNG
(3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl...)
Show SMILES CC(C)Nc1ncnc(Nc2cc(ccc2C)C(=O)Nc2ccon2)c1C#N
Show InChI InChI=1S/C19H19N7O2/c1-11(2)23-17-14(9-20)18(22-10-21-17)24-15-8-13(5-4-12(15)3)19(27)25-16-6-7-28-26-16/h4-8,10-11H,1-3H3,(H,25,26,27)(H2,21,22,23,24)
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0.410 -53.0n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50376456
PNG
(CHEMBL262592)
Show SMILES CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(c4)N4CCOCC4)ccc3C)c2c1C
Show InChI InChI=1S/C28H30FN7O3/c1-4-30-28(38)23-15-36-25(18(23)3)26(31-16-32-36)34-24-14-21(6-5-17(24)2)33-27(37)19-11-20(29)13-22(12-19)35-7-9-39-10-8-35/h5-6,11-16H,4,7-10H2,1-3H3,(H,30,38)(H,33,37)(H,31,32,34)
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0.420n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16324
PNG
(3-{[5-cyano-6-(cyclopentylamino)pyrimidin-4-yl]ami...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1
Show InChI InChI=1S/C19H22N6O2/c1-12-7-8-13(19(26)25-27-2)9-16(12)24-18-15(10-20)17(21-11-22-18)23-14-5-3-4-6-14/h7-9,11,14H,3-6H2,1-2H3,(H,25,26)(H2,21,22,23,24)
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0.420 -53.0n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50376433
PNG
(CHEMBL258895)
Show SMILES C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N4CCOCC4)ccc3C)c2c1C)c1ccccc1
Show InChI InChI=1S/C33H34N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20,23H,13-16H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t23-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50376434
PNG
(CHEMBL408150)
Show SMILES C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(c4)N4CCOCC4)ccc3C)c2c1C)c1ccccc1 |r|
Show InChI InChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1
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0.460n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440220
PNG
(CHEMBL2426624)
Show SMILES CC([C@@H](c1ccccc1)c1ccc2n(ncc2c1)-c1ccc(F)cc1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C25H20FN5OS/c1-16(24(32)29-25-30-27-15-33-25)23(17-5-3-2-4-6-17)18-7-12-22-19(13-18)14-28-31(22)21-10-8-20(26)9-11-21/h2-16,23H,1H3,(H,29,30,32)/t16?,23-/m0/s1
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0.480n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50391257
PNG
(CHEMBL30938 | Ro-17-3279)
Show SMILES COc1cc(OC)cc(c1)N1C2CCC1CC(C2)c1cnc(N)nc1N |TLB:18:16:10:12.13|
Show InChI InChI=1S/C19H25N5O2/c1-25-15-7-14(8-16(9-15)26-2)24-12-3-4-13(24)6-11(5-12)17-10-22-19(21)23-18(17)20/h7-13H,3-6H2,1-2H3,(H4,20,21,22,23)
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0.490n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440105
PNG
(CHEMBL2426114)
Show SMILES CC(C)(CNS(C)(=O)=O)[C@@H](c1ccccc1)c1ccc2n(ncc2c1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H26FN3O2S/c1-25(2,17-28-32(3,30)31)24(18-7-5-4-6-8-18)19-9-14-23-20(15-19)16-27-29(23)22-12-10-21(26)11-13-22/h4-16,24,28H,17H2,1-3H3/t24-/m0/s1
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0.530n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 23: 5448-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.085
BindingDB Entry DOI: 10.7270/Q22R3T2S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50376435
PNG
(CHEMBL261845)
Show SMILES C[C@H](NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cc(F)cc(c4)N4CCOCC4)ccc3C)c2c1C)c1ccccc1
Show InChI InChI=1S/C34H34FN7O3/c1-21-9-10-27(39-33(43)25-15-26(35)17-28(16-25)41-11-13-45-14-12-41)18-30(21)40-32-31-22(2)29(19-42(31)37-20-36-32)34(44)38-23(3)24-7-5-4-6-8-24/h4-10,15-20,23H,11-14H2,1-3H3,(H,38,44)(H,39,43)(H,36,37,40)/t23-/m0/s1
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0.540n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


Bioorg Med Chem Lett 18: 2739-44 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.067
BindingDB Entry DOI: 10.7270/Q29887X6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50131114
PNG
(2-{6-Methyl-2-[(tetrahydro-furan-2-ylmethyl)-amino...)
Show SMILES Cc1cc(Nc2nc3ccc(cc3s2)C(=O)Nc2c(C)cccc2Cl)nc(NCC2CCCO2)n1
Show InChI InChI=1S/C25H25ClN6O2S/c1-14-5-3-7-18(26)22(14)32-23(33)16-8-9-19-20(12-16)35-25(29-19)31-21-11-15(2)28-24(30-21)27-13-17-6-4-10-34-17/h3,5,7-9,11-12,17H,4,6,10,13H2,1-2H3,(H,32,33)(H2,27,28,29,30,31)
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0.540n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of p56 Lck tyrosine kinase


Bioorg Med Chem Lett 13: 2587-90 (2003)


BindingDB Entry DOI: 10.7270/Q2FX78V4
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50227443
PNG
(CHEMBL418763)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCCC(O)=O)c1Br
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0.589n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440220
PNG
(CHEMBL2426624)
Show SMILES CC([C@@H](c1ccccc1)c1ccc2n(ncc2c1)-c1ccc(F)cc1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C25H20FN5OS/c1-16(24(32)29-25-30-27-15-33-25)23(17-5-3-2-4-6-17)18-7-12-22-19(13-18)14-28-31(22)21-10-8-20(26)9-11-21/h2-16,23H,1H3,(H,29,30,32)/t16?,23-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Ironwood Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 23: 5442-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.089
BindingDB Entry DOI: 10.7270/Q29888FB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348404
PNG
(CHEMBL1801009)
Show SMILES CC(C)(C(c1ccccc1)c1ccc(O)c(F)c1)C(=O)Nc1nccs1
Show InChI InChI=1S/C20H19FN2O2S/c1-20(2,18(25)23-19-22-10-11-26-19)17(13-6-4-3-5-7-13)14-8-9-16(24)15(21)12-14/h3-12,17,24H,1-2H3,(H,22,23,25)
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50000815
PNG
(CHEMBL46337)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C41H54N4O8/c1-7-27(2)36(38(49)43-33(39(50)52-6)25-30-21-15-10-16-22-30)45-37(48)32(24-29-19-13-9-14-20-29)42-35(47)26-34(46)31(23-28-17-11-8-12-18-28)44-40(51)53-41(3,4)5/h8-22,27,31-34,36,46H,7,23-26H2,1-6H3,(H,42,47)(H,43,49)(H,44,51)(H,45,48)/t27-,31-,32-,33-,34-,36-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease


J Med Chem 37: 1769-78 (1994)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2BV7J4D
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50027970
PNG
(5-(4-Bromo-3,5-dimethoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
Show InChI InChI=1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
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0.603n/an/an/an/an/an/an/an/a



Uniroyal Chemical Co., Inc.

Curated by ChEMBL




J Med Chem 31: 1396-406 (1988)


BindingDB Entry DOI: 10.7270/Q2P55QQJ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM16323
PNG
(3-({5-cyano-6-[(1-methylethyl)amino]pyrimidin-4-yl...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2ncnc(NC(C)C)c2C#N)c1
Show InChI InChI=1S/C17H20N6O2/c1-10(2)21-15-13(8-18)16(20-9-19-15)22-14-7-12(6-5-11(14)3)17(24)23-25-4/h5-7,9-10H,1-4H3,(H,23,24)(H2,19,20,21,22)
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0.610 -52.1n/an/an/an/an/a7.422



Bristol-Myers Squibb Company



Assay Description
The kinase activity was determined by quantitation of the amount of radioactive phosphate transferred to myelin basic protein (MBP) with or without i...


J Med Chem 48: 6261-70 (2005)


Article DOI: 10.1021/jm0503594
BindingDB Entry DOI: 10.7270/Q25X276T
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440097
PNG
(CHEMBL2426118)
Show SMILES CC(C)(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2n(ncc2c1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H25F4N3O2S/c1-25(2,16-32-36(34,35)17-26(28,29)30)24(18-6-4-3-5-7-18)19-8-13-23-20(14-19)15-31-33(23)22-11-9-21(27)10-12-22/h3-15,24,32H,16-17H2,1-2H3/t24-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 23: 5448-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.085
BindingDB Entry DOI: 10.7270/Q22R3T2S
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50355742
PNG
(CHEMBL1911273)
Show SMILES CCN(C)C(=O)c1ccc(cc1)-c1ccc2[C@@H](c3ccccc3Oc2n1)C(C)(C)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C28H27N5O3S/c1-5-33(4)25(34)18-12-10-17(11-13-18)21-15-14-20-23(19-8-6-7-9-22(19)36-24(20)30-21)28(2,3)26(35)31-27-32-29-16-37-27/h6-16,23H,5H2,1-4H3,(H,31,32,35)/t23-/m1/s1
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0.670n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from glucocorticoid receptor by fluorescence polarization assay


J Med Chem 54: 7318-33 (2011)


Article DOI: 10.1021/jm200879j
BindingDB Entry DOI: 10.7270/Q2W0969M
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348411
PNG
(CHEMBL1800981)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(F)c1)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H18FN3O2S/c1-19(2,17(25)22-18-23-21-11-26-18)16(12-6-4-3-5-7-12)13-8-9-15(24)14(20)10-13/h3-11,16,24H,1-2H3,(H,22,23,25)/t16-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50048348
PNG
(CHEMBL3315070)
Show SMILES CC(C)Oc1ccc(cn1)-c1ccc2[C@H](c3cccc(F)c3Oc2n1)C(C)(C)C(=O)NC(N)=O |r|
Show InChI InChI=1/C25H25FN4O4/c1-13(2)33-19-11-8-14(12-28-19)18-10-9-16-20(25(3,4)23(31)30-24(27)32)15-6-5-7-17(26)21(15)34-22(16)29-18/h5-13,20H,1-4H3,(H3,27,30,31,32)/t20-/s2
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 3268-73 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.010
BindingDB Entry DOI: 10.7270/Q21N82SN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348405
PNG
(CHEMBL1801008)
Show SMILES CC(C)([C@@H](c1ccccc1)c1ccc(O)c(F)c1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C20H19FN2O2S/c1-20(2,18(25)23-19-22-10-11-26-19)17(13-6-4-3-5-7-13)14-8-9-16(24)15(21)12-14/h3-12,17,24H,1-2H3,(H,22,23,25)/t17-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50048342
PNG
(CHEMBL3315064 | US9593113, Example 30)
Show SMILES CC(C)([C@@H]1c2ccc(nc2Oc2c(F)cccc12)-c1ccc(cc1)C(=O)N1CCCC1)C(=O)NC(N)=O |r|
Show InChI InChI=1/C28H27FN4O4/c1-28(2,26(35)32-27(30)36)22-18-6-5-7-20(29)23(18)37-24-19(22)12-13-21(31-24)16-8-10-17(11-9-16)25(34)33-14-3-4-15-33/h5-13,22H,3-4,14-15H2,1-2H3,(H3,30,32,35,36)/t22-/s2
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0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 3268-73 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.010
BindingDB Entry DOI: 10.7270/Q21N82SN
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50440104
PNG
(CHEMBL2426115)
Show SMILES CCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2n(ncc2c1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C26H28FN3O2S/c1-4-33(31,32)29-18-26(2,3)25(19-8-6-5-7-9-19)20-10-15-24-21(16-20)17-28-30(24)23-13-11-22(27)12-14-23/h5-17,25,29H,4,18H2,1-3H3/t25-/m0/s1
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0.720n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 23: 5448-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.085
BindingDB Entry DOI: 10.7270/Q22R3T2S
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50348415
PNG
(CHEMBL1800985)
Show SMILES CC(C)([C@H]1c2ccccc2Oc2cc(O)ccc12)C(=O)Nc1nncs1 |r|
Show InChI InChI=1S/C19H17N3O3S/c1-19(2,17(24)21-18-22-20-10-26-18)16-12-5-3-4-6-14(12)25-15-9-11(23)7-8-13(15)16/h3-10,16,23H,1-2H3,(H,21,22,24)/t16-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of GS-red from GRapha by fluorescence polarization assay


J Med Chem 53: 8241-51 (2010)


Article DOI: 10.1021/jm100957a
BindingDB Entry DOI: 10.7270/Q2HX1DPW
More data for this
Ligand-Target Pair
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