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Compile Data Set for Download or QSAR

Found 1738 hits with Last Name = 'das' and Initial = 'j'   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50200340
PNG
((+/-)-huprine Y-HCl | (+/-)-huprineY hydrochloride...)
Show SMILES CC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1,THB:18:7:1.2.6:4,10:8:1.2.6:4|
Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)
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0.0330n/an/an/an/an/an/an/an/a



Universitat de Barcelona

Curated by ChEMBL


Assay Description
Binding affinity to human AChE


J Med Chem 49: 6833-40 (2006)


Article DOI: 10.1021/jm060945c
BindingDB Entry DOI: 10.7270/Q29K4C1S
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
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18784
PNG
(5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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0.300n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
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
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM13357
PNG
(CHEMBL312933 | N-(2-chloro-6-methylphenyl)-2-({6-[...)
Show SMILES Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2c1
Show InChI InChI=1S/C22H20ClN5O2S/c1-13-4-2-5-15(23)20(13)28-21(30)14-8-9-16-17(12-14)31-22(25-16)27-19-7-3-6-18(26-19)24-10-11-29/h2-9,12,29H,10-11H2,1H3,(H,28,30)(H2,24,25,26,27)
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0.900n/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-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50064020
PNG
(6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamin...)
Show SMILES CCc1nc(N)nc(N)c1-c1cccc(OC)c1
Show InChI InChI=1S/C13H16N4O/c1-3-10-11(12(14)17-13(15)16-10)8-5-4-6-9(7-8)18-2/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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1.10n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
More data for this
Ligand-Target Pair
SRC


(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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1.10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Fyn protein kinase


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


BindingDB Entry DOI: 10.7270/Q2FX78V4
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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1.5n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50052588
PNG
((2E,4E,6Z)-7-(3-Methoxy-5,5,8,8-tetramethyl-5,6,7,...)
Show SMILES COc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/b9-8+,16-13+,17-10-
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2n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR alpha


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50052588
PNG
((2E,4E,6Z)-7-(3-Methoxy-5,5,8,8-tetramethyl-5,6,7,...)
Show SMILES COc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/b9-8+,16-13+,17-10-
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2n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR beta


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM13357
PNG
(CHEMBL312933 | N-(2-chloro-6-methylphenyl)-2-({6-[...)
Show SMILES Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2c1
Show InChI InChI=1S/C22H20ClN5O2S/c1-13-4-2-5-15(23)20(13)28-21(30)14-8-9-16-17(12-14)31-22(25-16)27-19-7-3-6-18(26-19)24-10-11-29/h2-9,12,29H,10-11H2,1H3,(H,28,30)(H2,24,25,26,27)
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2.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Fyn protein kinase


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


BindingDB Entry DOI: 10.7270/Q2FX78V4
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18784
PNG
(5-(3-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1cccc(Cl)c1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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2.40n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18792
PNG
(1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1 |t:3,6|
Show InChI InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
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2.60n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(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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3.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase


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


BindingDB Entry DOI: 10.7270/Q2FX78V4
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366780
PNG
(BMS-189090 | CHEMBL138877)
Show SMILES NC(=N)N1CCC[C@@H](C1)C(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)NS(=O)(=O)c1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro reversible inhibition of thrombin catalytic activity


Bioorg Med Chem Lett 12: 41-4 (2001)


BindingDB Entry DOI: 10.7270/Q2MP53T0
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50052590
PNG
((2E,4E,6Z)-7-(3-Ethoxy-5,5,8,8-tetramethyl-5,6,7,8...)
Show SMILES CCOc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/b10-9+,17-14+,18-11-
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4n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR alpha


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM20877
PNG
(3-(1-benzofuran-5-yl)-1-(2-hydroxy-4-methyl-6-{[(2...)
Show SMILES Cc1cc(O)c(C(=O)CCc2ccc3occc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
Show InChI InChI=1S/C24H26O9/c1-12-8-16(27)20(15(26)4-2-13-3-5-17-14(10-13)6-7-31-17)18(9-12)32-24-23(30)22(29)21(28)19(11-25)33-24/h3,5-10,19,21-25,27-30H,2,4,11H2,1H3/t19-,21-,22+,23-,24-/m1/s1
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4n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2


Bioorg Med Chem Lett 14: 5121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.082
BindingDB Entry DOI: 10.7270/Q2VD6XX2
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50052588
PNG
((2E,4E,6Z)-7-(3-Methoxy-5,5,8,8-tetramethyl-5,6,7,...)
Show SMILES COc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H32O3/c1-16(13-22(25)26)9-8-10-17(2)18-14-19-20(15-21(18)27-7)24(5,6)12-11-23(19,3)4/h8-10,13-15H,11-12H2,1-7H3,(H,25,26)/b9-8+,16-13+,17-10-
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4n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR gamma


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50192451
PNG
(CHEMBL213053 | NADP+)
Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1
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4.70n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of recombinant wild type (WT) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Retinoid receptor


(Homo sapiens (Human))
BDBM50074300
PNG
(4-[[(E)-Hydroxyimino]-(3,5,5,8,8-pentamethyl-5,6,7...)
Show SMILES Cc1cc2c(cc1C(N=O)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27NO3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24-27)15-6-8-16(9-7-15)21(25)26/h6-9,12-13,20H,10-11H2,1-5H3,(H,25,26)
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5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral sysytem, by using 5 nM [3H]-targretin in a competitiv...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50074300
PNG
(4-[[(E)-Hydroxyimino]-(3,5,5,8,8-pentamethyl-5,6,7...)
Show SMILES Cc1cc2c(cc1C(N=O)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27NO3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24-27)15-6-8-16(9-7-15)21(25)26/h6-9,12-13,20H,10-11H2,1-5H3,(H,25,26)
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5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral sysytem, by using 5 nM [3H]-targretin in a competiti...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50129307
PNG
(2-(3-tert-Butyl-ureido)-benzothiazole-6-carboxylic...)
Show SMILES Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1
Show InChI InChI=1S/C20H21ClN4O2S/c1-11-6-5-7-13(21)16(11)23-17(26)12-8-9-14-15(10-12)28-19(22-14)24-18(27)25-20(2,3)4/h5-10H,1-4H3,(H,23,26)(H2,22,24,25,27)
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5.5n/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
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50074300
PNG
(4-[[(E)-Hydroxyimino]-(3,5,5,8,8-pentamethyl-5,6,7...)
Show SMILES Cc1cc2c(cc1C(N=O)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H27NO3/c1-14-12-18-19(23(4,5)11-10-22(18,2)3)13-17(14)20(24-27)15-6-8-16(9-7-15)21(25)26/h6-9,12-13,20H,10-11H2,1-5H3,(H,25,26)
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6n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral sysytem, by using 5 nM [3H]-targretin in a competiti...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50074307
PNG
(4-{(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-napht...)
Show SMILES CCCO\N=C(/c1ccc(cc1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C26H33NO3/c1-7-14-30-27-23(18-8-10-19(11-9-18)24(28)29)20-16-22-21(15-17(20)2)25(3,4)12-13-26(22,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,28,29)/b27-23+
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6n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral sysytem, by using 5 nM [3H]-targretin in a competiti...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50074304
PNG
(4-{(3-Bromo-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro...)
Show SMILES CC1(C)CCC(C)(C)c2cc(C(N=O)c3ccc(cc3)C(O)=O)c(Br)cc12
Show InChI InChI=1S/C22H24BrNO3/c1-21(2)9-10-22(3,4)17-12-18(23)15(11-16(17)21)19(24-27)13-5-7-14(8-6-13)20(25)26/h5-8,11-12,19H,9-10H2,1-4H3,(H,25,26)
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6n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral sysytem, by using 5 nM [3H]-targretin in a competitiv...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50131131
PNG
(2-(6-Methylamino-pyrimidin-4-ylamino)-benzothiazol...)
Show SMILES CNc1cc(Nc2nc3ccc(cc3s2)C(=O)Nc2c(C)cccc2Cl)ncn1
Show InChI InChI=1S/C20H17ClN6OS/c1-11-4-3-5-13(21)18(11)27-19(28)12-6-7-14-15(8-12)29-20(25-14)26-17-9-16(22-2)23-10-24-17/h3-10H,1-2H3,(H,27,28)(H2,22,23,24,25,26)
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6.60n/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
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50074306
PNG
(4-[[(E)-Allyloxyimino]-(3,5,5,8,8-pentamethyl-5,6,...)
Show SMILES Cc1cc2c(cc1\C(=N\OCC=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C26H31NO3/c1-7-14-30-27-23(18-8-10-19(11-9-18)24(28)29)20-16-22-21(15-17(20)2)25(3,4)12-13-26(22,5)6/h7-11,15-16H,1,12-14H2,2-6H3,(H,28,29)/b27-23+
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7n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral sysytem, by using 5 nM [3H]-targretin in a competiti...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM31892
PNG
(9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
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8n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR alpha


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid receptor


(Homo sapiens (Human))
BDBM50074295
PNG
(4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7...)
Show SMILES CO\N=C(/c1ccc(cc1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO3/c1-15-13-19-20(24(4,5)12-11-23(19,2)3)14-18(15)21(25-28-6)16-7-9-17(10-8-16)22(26)27/h7-10,13-14H,11-12H2,1-6H3,(H,26,27)/b25-21+
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8n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral sysytem, by using 5 nM [3H]-targretin in a competitiv...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50074295
PNG
(4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7...)
Show SMILES CO\N=C(/c1ccc(cc1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO3/c1-15-13-19-20(24(4,5)12-11-23(19,2)3)14-18(15)21(25-28-6)16-7-9-17(10-8-16)22(26)27/h7-10,13-14H,11-12H2,1-6H3,(H,26,27)/b25-21+
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8n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral sysytem, by using 5 nM [3H]-targretin in a competiti...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50052589
PNG
((2E,4E,6Z)-3-Methyl-7-(5,5,8,8-tetramethyl-3-propo...)
Show SMILES CCCOc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
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8n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR alpha


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)
SRC


(Homo sapiens (Human))
BDBM50131131
PNG
(2-(6-Methylamino-pyrimidin-4-ylamino)-benzothiazol...)
Show SMILES CNc1cc(Nc2nc3ccc(cc3s2)C(=O)Nc2c(C)cccc2Cl)ncn1
Show InChI InChI=1S/C20H17ClN6OS/c1-11-4-3-5-13(21)18(11)27-19(28)12-6-7-14-15(8-12)29-20(25-14)26-17-9-16(22-2)23-10-24-17/h3-10H,1-2H3,(H,27,28)(H2,22,23,24,25,26)
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8.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Fyn protein kinase


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


BindingDB Entry DOI: 10.7270/Q2FX78V4
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50074295
PNG
(4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7...)
Show SMILES CO\N=C(/c1ccc(cc1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO3/c1-15-13-19-20(24(4,5)12-11-23(19,2)3)14-18(15)21(25-28-6)16-7-9-17(10-8-16)22(26)27/h7-10,13-14H,11-12H2,1-6H3,(H,26,27)/b25-21+
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9n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral sysytem, by using 5 nM [3H]-targretin in a competiti...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50153302
PNG
(3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1-[2-hydroxy...)
Show SMILES Cc1cc(O)c(C(=O)CCc2ccc3OCCOc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
Show InChI InChI=1S/C24H28O10/c1-12-8-15(27)20(14(26)4-2-13-3-5-16-17(10-13)32-7-6-31-16)18(9-12)33-24-23(30)22(29)21(28)19(11-25)34-24/h3,5,8-10,19,21-25,27-30H,2,4,6-7,11H2,1H3/t19-,21-,22+,23-,24-/m1/s1
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9n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2


Bioorg Med Chem Lett 14: 5121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.082
BindingDB Entry DOI: 10.7270/Q2VD6XX2
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50052589
PNG
((2E,4E,6Z)-3-Methyl-7-(5,5,8,8-tetramethyl-3-propo...)
Show SMILES CCCOc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
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9n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR beta


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid receptor


(Homo sapiens (Human))
BDBM31892
PNG
(9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
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9n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR beta


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50153298
PNG
(3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1-[4-ethyl-2...)
Show SMILES CCc1cc(O)c(C(=O)CCc2ccc3OCCOc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
Show InChI InChI=1S/C25H30O10/c1-2-13-9-16(28)21(15(27)5-3-14-4-6-17-18(11-14)33-8-7-32-17)19(10-13)34-25-24(31)23(30)22(29)20(12-26)35-25/h4,6,9-11,20,22-26,28-31H,2-3,5,7-8,12H2,1H3/t20-,22-,23+,24-,25-/m1/s1
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10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2


Bioorg Med Chem Lett 14: 5121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.082
BindingDB Entry DOI: 10.7270/Q2VD6XX2
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50153305
PNG
(1-[4-Ethyl-2-hydroxy-6-(3,4,5-trihydroxy-6-hydroxy...)
Show SMILES CCc1cc(O)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
Show InChI InChI=1S/C27H30O8/c1-2-15-12-20(30)23(19(29)10-8-16-7-9-17-5-3-4-6-18(17)11-16)21(13-15)34-27-26(33)25(32)24(31)22(14-28)35-27/h3-7,9,11-13,22,24-28,30-33H,2,8,10,14H2,1H3/t22-,24-,25+,26-,27-/m1/s1
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10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2


Bioorg Med Chem Lett 14: 5121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.082
BindingDB Entry DOI: 10.7270/Q2VD6XX2
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50153301
PNG
(3-(4-Ethoxy-phenyl)-1-[2-hydroxy-4-methyl-6-(3,4,5...)
Show SMILES CCOc1ccc(CCC(=O)c2c(O)cc(C)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C24H30O9/c1-3-31-15-7-4-14(5-8-15)6-9-16(26)20-17(27)10-13(2)11-18(20)32-24-23(30)22(29)21(28)19(12-25)33-24/h4-5,7-8,10-11,19,21-25,27-30H,3,6,9,12H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
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10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2


Bioorg Med Chem Lett 14: 5121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.082
BindingDB Entry DOI: 10.7270/Q2VD6XX2
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50153312
PNG
(1-[2-Hydroxy-4-methyl-6-(3,4,5-trihydroxy-6-hydrox...)
Show SMILES Cc1cc(O)c(C(=O)CCc2ccc3ccccc3c2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
Show InChI InChI=1S/C26H28O8/c1-14-10-19(29)22(18(28)9-7-15-6-8-16-4-2-3-5-17(16)12-15)20(11-14)33-26-25(32)24(31)23(30)21(13-27)34-26/h2-6,8,10-12,21,23-27,29-32H,7,9,13H2,1H3/t21-,23-,24+,25-,26-/m1/s1
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10n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
In vitro inhibition of Na-dependent [14C]-AMG uptake in CHO-K1 cells expressing human sodium glucose co-transporter 2


Bioorg Med Chem Lett 14: 5121-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.082
BindingDB Entry DOI: 10.7270/Q2VD6XX2
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50074297
PNG
(4-[[(E)-Cyanomethoxyimino]-(3,5,5,8,8-pentamethyl-...)
Show SMILES Cc1cc2c(cc1\C(=N\OCC#N)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C25H28N2O3/c1-16-14-20-21(25(4,5)11-10-24(20,2)3)15-19(16)22(27-30-13-12-26)17-6-8-18(9-7-17)23(28)29/h6-9,14-15H,10-11,13H2,1-5H3,(H,28,29)/b27-22+
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11n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral sysytem, by using 5 nM [3H]-targretin in a competiti...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50052590
PNG
((2E,4E,6Z)-7-(3-Ethoxy-5,5,8,8-tetramethyl-5,6,7,8...)
Show SMILES CCOc1cc2c(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C25H34O3/c1-8-28-22-16-21-20(24(4,5)12-13-25(21,6)7)15-19(22)18(3)11-9-10-17(2)14-23(26)27/h9-11,14-16H,8,12-13H2,1-7H3,(H,26,27)/b10-9+,17-14+,18-11-
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12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR beta


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50074304
PNG
(4-{(3-Bromo-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro...)
Show SMILES CC1(C)CCC(C)(C)c2cc(C(N=O)c3ccc(cc3)C(O)=O)c(Br)cc12
Show InChI InChI=1S/C22H24BrNO3/c1-21(2)9-10-22(3,4)17-12-18(23)15(11-16(17)21)19(24-27)13-5-7-14(8-6-13)20(25)26/h5-8,11-12,19H,9-10H2,1-4H3,(H,25,26)
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12n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-alpha in baculoviral sysytem, by using 5 nM [3H]-targretin in a competiti...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM13357
PNG
(CHEMBL312933 | N-(2-chloro-6-methylphenyl)-2-({6-[...)
Show SMILES Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2c1
Show InChI InChI=1S/C22H20ClN5O2S/c1-13-4-2-5-15(23)20(13)28-21(30)14-8-9-16-17(12-14)31-22(25-16)27-19-7-3-6-18(26-19)24-10-11-29/h2-9,12,29H,10-11H2,1H3,(H,28,30)(H2,24,25,26,27)
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Src protein tryrosine kinase


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


BindingDB Entry DOI: 10.7270/Q2FX78V4
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50074297
PNG
(4-[[(E)-Cyanomethoxyimino]-(3,5,5,8,8-pentamethyl-...)
Show SMILES Cc1cc2c(cc1\C(=N\OCC#N)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C25H28N2O3/c1-16-14-20-21(25(4,5)11-10-24(20,2)3)15-19(16)22(27-30-13-12-26)17-6-8-18(9-7-17)23(28)29/h6-9,14-15H,10-11,13H2,1-5H3,(H,28,29)/b27-22+
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14n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-gamma in baculoviral sysytem, by using 5 nM [3H]-targretin in a competiti...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50064020
PNG
(6-Ethyl-5-(3-methoxy-phenyl)-pyrimidine-2,4-diamin...)
Show SMILES CCc1nc(N)nc(N)c1-c1cccc(OC)c1
Show InChI InChI=1S/C13H16N4O/c1-3-10-11(12(14)17-13(15)16-10)8-5-4-6-9(7-8)18-2/h4-7H,3H2,1-2H3,(H4,14,15,16,17)
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14n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.


J Med Chem 41: 1367-70 (1998)


Article DOI: 10.1021/jm970845u
BindingDB Entry DOI: 10.7270/Q2ZC83JJ
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50074297
PNG
(4-[[(E)-Cyanomethoxyimino]-(3,5,5,8,8-pentamethyl-...)
Show SMILES Cc1cc2c(cc1\C(=N\OCC#N)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C25H28N2O3/c1-16-14-20-21(25(4,5)11-10-24(20,2)3)15-19(16)22(27-30-13-12-26)17-6-8-18(9-7-17)23(28)29/h6-9,14-15H,10-11,13H2,1-5H3,(H,28,29)/b27-22+
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14n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity towards recombinantly expressed Retinoic acid receptor RXR-beta in baculoviral sysytem, by using 5 nM [3H]-targretin in a competitiv...


J Med Chem 42: 742-50 (1999)


Article DOI: 10.1021/jm980621r
BindingDB Entry DOI: 10.7270/Q2K936Q1
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM31892
PNG
(9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
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14n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-Targretin binding to Retinoid X receptor RXR gamma


J Med Chem 39: 3229-34 (1996)


Article DOI: 10.1021/jm960311d
BindingDB Entry DOI: 10.7270/Q2ZW1K14
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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