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Compile Data Set for Download or QSAR

Found 700 hits with Last Name = 'starr' 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
Thymidylate kinase


(Mycobacterium tuberculosis)		BDBM50223787
PNG
(CHEMBL235088 | N-(5'-deoxy-alpha-D-thymidin-5'-yl)...)
Show SMILES Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(Cl)c3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18Cl2N4O4S/c1-8-7-23(17(26)22-15(8)25)14-5-12(24)13(27-14)6-20-16(28)21-9-2-3-10(18)11(19)4-9/h2-4,7,12-14,24H,5-6H2,1H3,(H2,20,21,28)(H,22,25,26)/t12-,13+,14-/m0/s1
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PubMed
 1.00E+3n/an/an/an/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis thymidylate kinase

J Med Chem 55: 852-70 (2012)


Article DOI: 10.1021/jm201349f
BindingDB Entry DOI: 10.7270/Q2BZ66HV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205450
PNG
((S)-7-(3-(aminomethyl)pyrrolidin-1-yl)-1-cycloprop...)
Show SMILES COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-27-18-15-12(6-14(20)16(18)22-5-4-10(7-21)8-22)17(24)13(19(25)26)9-23(15)11-2-3-11/h6,9-11H,2-5,7-8,21H2,1H3,(H,25,26)/t10-/m0/s1
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 2.40E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205452
PNG
(7-(3-(aminomethyl)-3-ethylazetidin-1-yl)-1-cyclopr...)
Show SMILES CCC1(CN)CN(C1)c1c(F)cc2c(c1C)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C20H24FN3O3/c1-3-20(8-22)9-23(10-20)17-11(2)16-13(6-15(17)21)18(25)14(19(26)27)7-24(16)12-4-5-12/h6-7,12H,3-5,8-10,22H2,1-2H3,(H,26,27)
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 4.50E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205465
PNG
(7-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-1-cycl...)
Show SMILES C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2c(c1C)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C20H24FN3O3/c1-10-17-14(19(25)15(20(26)27)9-24(17)13-3-4-13)7-16(21)18(10)23-6-5-12(8-23)11(2)22/h7,9,11-13H,3-6,8,22H2,1-2H3,(H,26,27)/t11-,12+/m0/s1
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 5.10E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205451
PNG
(7-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-1-cycl...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@H](C1)[C@H](C)N
Show InChI InChI=1S/C20H25N3O4/c1-11(21)12-7-8-22(9-12)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12+/m0/s1
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 6.20E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205466
PNG
((S)-7-(3-(aminomethyl)pyrrolidin-1-yl)-1-cycloprop...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@@H](CN)C1
Show InChI InChI=1S/C19H23N3O4/c1-26-18-15(21-7-6-11(8-20)9-21)5-4-13-16(18)22(12-2-3-12)10-14(17(13)23)19(24)25/h4-5,10-12H,2-3,6-9,20H2,1H3,(H,24,25)/t11-/m0/s1
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 6.40E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205457
PNG
(7-((R)-3-((S)-1-(2-cyanoethylamino)ethyl)pyrrolidi...)
Show SMILES C[C@H](NCCC#N)[C@@H]1CCN(C1)c1c(F)cc2c(c1C)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C23H27FN4O3/c1-13-20-17(22(29)18(23(30)31)12-28(20)16-4-5-16)10-19(24)21(13)27-9-6-15(11-27)14(2)26-8-3-7-25/h10,12,14-16,26H,3-6,8-9,11H2,1-2H3,(H,30,31)/t14-,15+/m0/s1
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 7.20E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205453
PNG
(7-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-1-cycl...)
Show SMILES COc1c(N2CC[C@H](C2)[C@H](C)N)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C20H24FN3O4/c1-10(22)11-5-6-23(8-11)17-15(21)7-13-16(19(17)28-2)24(12-3-4-12)9-14(18(13)25)20(26)27/h7,9-12H,3-6,8,22H2,1-2H3,(H,26,27)/t10-,11+/m0/s1
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 8.50E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205446
PNG
(7-((R)-3-((S)-1-(2-cyanoethylamino)ethyl)pyrrolidi...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@H](C1)[C@H](C)NCCC#N
Show InChI InChI=1S/C23H28N4O4/c1-14(25-10-3-9-24)15-8-11-26(12-15)19-7-6-17-20(22(19)31-2)27(16-4-5-16)13-18(21(17)28)23(29)30/h6-7,13-16,25H,3-5,8,10-12H2,1-2H3,(H,29,30)/t14-,15+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205447
PNG
(10-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-9-flu...)
Show SMILES C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2c3c1OCC(C)n3cc(C(O)=O)c2=O |w:17.19|
Show InChI InChI=1S/C19H22FN3O4/c1-9-8-27-18-15-12(17(24)13(19(25)26)7-23(9)15)5-14(20)16(18)22-4-3-11(6-22)10(2)21/h5,7,9-11H,3-4,6,8,21H2,1-2H3,(H,25,26)/t9?,10-,11+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205461
PNG
((S)-7-(3-((2-cyanoethylamino)methyl)pyrrolidin-1-y...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@@H](CNCCC#N)C1
Show InChI InChI=1S/C22H26N4O4/c1-30-21-18(25-10-7-14(12-25)11-24-9-2-8-23)6-5-16-19(21)26(15-3-4-15)13-17(20(16)27)22(28)29/h5-6,13-15,24H,2-4,7,9-12H2,1H3,(H,28,29)/t14-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205459
PNG
((S)-7-(3-(aminomethyl)pyrrolidin-1-yl)-1-cycloprop...)
Show SMILES COc1c(N2CC[C@@H](CNCCC#N)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C22H25FN4O4/c1-31-21-18-15(20(28)16(22(29)30)12-27(18)14-3-4-14)9-17(23)19(21)26-8-5-13(11-26)10-25-7-2-6-24/h9,12-14,25H,2-5,7-8,10-11H2,1H3,(H,29,30)/t13-/m0/s1
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 1.06E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205455
PNG
(7-(3-(aminomethyl)-3-methylazetidin-1-yl)-1-cyclop...)
Show SMILES Cc1c(N2CC(C)(CN)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O3/c1-10-15-12(5-14(20)16(10)22-8-19(2,7-21)9-22)17(24)13(18(25)26)6-23(15)11-3-4-11/h5-6,11H,3-4,7-9,21H2,1-2H3,(H,25,26)
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 1.12E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205449
PNG
(10-((R)-3-((S)-1-amino-2-cyanoethyl)pyrrolidin-1-y...)
Show SMILES CC1COc2c(N3CC[C@H](C3)[C@@H](N)CC#N)c(F)cc3c2n1cc(C(O)=O)c3=O |w:1.0|
Show InChI InChI=1S/C20H21FN4O4/c1-10-9-29-19-16-12(18(26)13(20(27)28)8-25(10)16)6-14(21)17(19)24-5-3-11(7-24)15(23)2-4-22/h6,8,10-11,15H,2-3,5,7,9,23H2,1H3,(H,27,28)/t10?,11-,15+/m1/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205458
PNG
(7-((R)-3-((S)-1-amino-2-cyanoethyl)pyrrolidin-1-yl...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@H](C1)[C@@H](N)CC#N
Show InChI InChI=1S/C21H24N4O4/c1-29-20-17(24-9-7-12(10-24)16(23)6-8-22)5-4-14-18(20)25(13-2-3-13)11-15(19(14)26)21(27)28/h4-5,11-13,16H,2-3,6-7,9-10,23H2,1H3,(H,27,28)/t12-,16+/m1/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205460
PNG
(7-((R)-3-((S)-2-cyano-1-(methylamino)ethyl)pyrroli...)
Show SMILES CN[C@@H](CC#N)[C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C22H25FN4O4/c1-25-17(5-7-24)12-6-8-26(10-12)19-16(23)9-14-18(21(19)31-2)27(13-3-4-13)11-15(20(14)28)22(29)30/h9,11-13,17,25H,3-6,8,10H2,1-2H3,(H,29,30)/t12-,17+/m1/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205454
PNG
(10-((R)-3-((S)-2-cyano-1-(methylamino)ethyl)pyrrol...)
Show SMILES CN[C@@H](CC#N)[C@@H]1CCN(C1)c1c(F)cc2c3c1OCC(C)n3cc(C(O)=O)c2=O |w:20.22|
Show InChI InChI=1S/C21H23FN4O4/c1-11-10-30-20-17-13(19(27)14(21(28)29)9-26(11)17)7-15(22)18(20)25-6-4-12(8-25)16(24-2)3-5-23/h7,9,11-12,16,24H,3-4,6,8,10H2,1-2H3,(H,28,29)/t11?,12-,16+/m1/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205448
PNG
(7-(3-((2-cyanoethylamino)methyl)-3-ethylazetidin-1...)
Show SMILES CCC1(CNCCC#N)CN(C1)c1c(F)cc2c(c1C)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C23H27FN4O3/c1-3-23(11-26-8-4-7-25)12-27(13-23)20-14(2)19-16(9-18(20)24)21(29)17(22(30)31)10-28(19)15-5-6-15/h9-10,15,26H,3-6,8,11-13H2,1-2H3,(H,30,31)
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205467
PNG
(7-(3-((2-cyanoethylamino)methyl)-3-methylazetidin-...)
Show SMILES Cc1c(N2CC(C)(CNCCC#N)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C22H25FN4O3/c1-13-18-15(20(28)16(21(29)30)9-27(18)14-4-5-14)8-17(23)19(13)26-11-22(2,12-26)10-25-7-3-6-24/h8-9,14,25H,3-5,7,10-12H2,1-2H3,(H,29,30)
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50131445
PNG
((3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)...)
Show SMILES COC(=O)c1cn2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(c23)c1=O
Show InChI InChI=1S/C19H22FN3O4/c1-11-10-27-18-15-12(17(24)13(9-23(11)15)19(25)26-3)8-14(20)16(18)22-6-4-21(2)5-7-22/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205456
PNG
(10-((R)-3-((S)-1-(2-cyanoethylamino)ethyl)pyrrolid...)
Show SMILES C[C@H](NCCC#N)[C@@H]1CCN(C1)c1c(F)cc2c3c1OCC(C)n3cc(C(O)=O)c2=O |w:21.23|
Show InChI InChI=1S/C22H25FN4O4/c1-12-11-31-21-18-15(20(28)16(22(29)30)10-27(12)18)8-17(23)19(21)26-7-4-14(9-26)13(2)25-6-3-5-24/h8,10,12-14,25H,3-4,6-7,9,11H2,1-2H3,(H,29,30)/t12?,13-,14+/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205463
PNG
(7-((R)-3-((S)-1-(2-cyanoethylamino)ethyl)pyrrolidi...)
Show SMILES COc1c(N2CC[C@H](C2)[C@H](C)NCCC#N)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C23H27FN4O4/c1-13(26-8-3-7-25)14-6-9-27(11-14)20-18(24)10-16-19(22(20)32-2)28(15-4-5-15)12-17(21(16)29)23(30)31/h10,12-15,26H,3-6,8-9,11H2,1-2H3,(H,30,31)/t13-,14+/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205462
PNG
(1-cyclopropyl-6-fluoro-8-methoxy-7-((R)-3-((S)-1-(...)
Show SMILES CN[C@@H](C)[C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C21H26FN3O4/c1-11(23-2)12-6-7-24(9-12)18-16(22)8-14-17(20(18)29-3)25(13-4-5-13)10-15(19(14)26)21(27)28/h8,10-13,23H,4-7,9H2,1-3H3,(H,27,28)/t11-,12+/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50205464
PNG
(7-((R)-3-((S)-1-amino-2-cyanoethyl)pyrrolidin-1-yl...)
Show SMILES COc1c(N2CC[C@H](C2)[C@@H](N)CC#N)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C21H23FN4O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-2-3-12)8-15(22)18(20)25-7-5-11(9-25)16(24)4-6-23/h8,10-12,16H,2-5,7,9,24H2,1H3,(H,28,29)/t11-,16+/m1/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay

Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331355
PNG
(N-(2-Methanesulfonylethyl)-5-[4-(2H3)methyl-1-meth...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(NCCS(C)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C29H33N7O3S/c1-19-27(35(2)34-33-19)22-17-24-26(31-18-22)23-9-10-25(30-13-16-40(3,37)38)32-29(23)36(24)28(20-7-5-4-6-8-20)21-11-14-39-15-12-21/h4-10,17-18,21,28H,11-16H2,1-3H3,(H,30,32)/t28-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331356
PNG
(4-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES CC1CN(CC(C)S1(=O)=O)c1ccc2c(n1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r|
Show InChI InChI=1S/C32H37N7O3S/c1-20-18-38(19-21(2)43(20,40)41)28-11-10-26-29-27(16-25(17-33-29)30-22(3)35-36-37(30)4)39(32(26)34-28)31(23-8-6-5-7-9-23)24-12-14-42-15-13-24/h5-11,16-17,20-21,24,31H,12-15,18-19H2,1-4H3/t20?,21?,31-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331380
PNG
(5-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)N1CC2CC1CS2(=O)=O |r,TLB:29:33:39.38:36|
Show InChI InChI=1S/C31H33N7O3S/c1-19-29(36(2)35-34-19)22-14-26-28(32-16-22)25-8-9-27(37-17-24-15-23(37)18-42(24,39)40)33-31(25)38(26)30(20-6-4-3-5-7-20)21-10-12-41-13-11-21/h3-9,14,16,21,23-24,30H,10-13,15,17-18H2,1-2H3/t23?,24?,30-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331379
PNG
(4-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES CC1CN(CCS1(=O)=O)c1ccc2c(n1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r|
Show InChI InChI=1S/C31H35N7O3S/c1-20-19-37(13-16-42(20,39)40)27-10-9-25-28-26(17-24(18-32-28)29-21(2)34-35-36(29)3)38(31(25)33-27)30(22-7-5-4-6-8-22)23-11-14-41-15-12-23/h4-10,17-18,20,23,30H,11-16,19H2,1-3H3/t20?,30-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331385
PNG
((2-{[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxa...)
Show SMILES CCOP(O)(=O)CCNc1ccc2c(n1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r|
Show InChI InChI=1S/C30H36N7O4P/c1-4-41-42(38,39)17-14-31-26-11-10-24-27-25(18-23(19-32-27)28-20(2)34-35-36(28)3)37(30(24)33-26)29(21-8-6-5-7-9-21)22-12-15-40-16-13-22/h5-11,18-19,22,29H,4,12-17H2,1-3H3,(H,31,33)(H,38,39)/t29-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331389
PNG
(2-[5-(Dimethyl-1,2-oxazol-4-yl)-8-[(S)-(4-fluoroph...)
Show SMILES Cc1noc(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccc(F)cc1)c1cc(ncc21)C(C)(C)O |r|
Show InChI InChI=1S/C30H31FN4O3/c1-17-27(18(2)38-34-17)21-13-25-28(33-15-21)23-16-32-26(30(3,4)36)14-24(23)35(25)29(20-9-11-37-12-10-20)19-5-7-22(31)8-6-19/h5-8,13-16,20,29,36H,9-12H2,1-4H3/t29-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331412
PNG
(8-[(3-Fluoropyridin-2-yl)(oxan-4-yl)methyl]-5,11-b...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n(C(C1CCOCC1)c1ncccc1F)c1nc(ccc21)-c1c(C)nnn1C
Show InChI InChI=1S/C29H29FN10O/c1-16-26(38(3)36-34-16)19-14-23-24(32-15-19)20-7-8-22(27-17(2)35-37-39(27)4)33-29(20)40(23)28(18-9-12-41-13-10-18)25-21(30)6-5-11-31-25/h5-8,11,14-15,18,28H,9-10,12-13H2,1-4H3
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331417
PNG
(11-[(3R,5S)-3,5-Dimethylpiperazin-1-yl]-5-[4-(2H3)...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1ccc2c(n1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r|
Show InChI InChI=1S/C32H38N8O/c1-20-18-39(19-21(2)34-20)28-11-10-26-29-27(16-25(17-33-29)30-22(3)36-37-38(30)4)40(32(26)35-28)31(23-8-6-5-7-9-23)24-12-14-41-15-13-24/h5-11,16-17,20-21,24,31,34H,12-15,18-19H2,1-4H3/t20-,21+,31-/m1/s1
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n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331441
PNG
(2-{10-Fluoro-5-[4-(2H3)methyl-1-methyl-1H-1,2,3-tr...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1c(F)c(ncc21)C(C)(C)O |r|
Show InChI InChI=1S/C29H31FN6O2/c1-17-25(35(4)34-33-17)20-14-22-24(31-15-20)21-16-32-28(29(2,3)37)23(30)27(21)36(22)26(18-8-6-5-7-9-18)19-10-12-38-13-11-19/h5-9,14-16,19,26,37H,10-13H2,1-4H3/t26-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331446
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-11-methoxy-13-m...)
Show SMILES COc1cc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c2c(C)n1)-c1c(C)nnn1C |r|
Show InChI InChI=1S/C28H30N6O2/c1-17-25-22(15-24(30-17)35-4)34(28(19-8-6-5-7-9-19)20-10-12-36-13-11-20)23-14-21(16-29-26(23)25)27-18(2)31-32-33(27)3/h5-9,14-16,20,28H,10-13H2,1-4H3/t28-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331447
PNG
(2-{5-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ncc21)C(C)(C)O |r|
Show InChI InChI=1S/C29H32N6O2/c1-18-27(34(4)33-32-18)21-14-24-26(31-16-21)22-17-30-25(29(2,3)36)15-23(22)35(24)28(19-8-6-5-7-9-19)20-10-12-37-13-11-20/h5-9,14-17,20,28,36H,10-13H2,1-4H3/t28-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331451
PNG
(11-(Cyclopropylmethoxy)-5-[4-(2H3)methyl-1-methyl-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(OCC3CC3)ncc21 |r|
Show InChI InChI=1S/C30H32N6O2/c1-19-29(35(2)34-33-19)23-14-26-28(32-16-23)24-17-31-27(38-18-20-8-9-20)15-25(24)36(26)30(21-6-4-3-5-7-21)22-10-12-37-13-11-22/h3-7,14-17,20,22,30H,8-13,18H2,1-2H3/t30-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331505
PNG
(2-{8-[(4,4-Difluorocyclohexyl)(phenyl)methyl]-13-m...)
Show SMILES COc1nc(cc2n(C(C3CCC(F)(F)CC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)n[nH]n1C)C(C)(C)O
Show InChI InChI=1S/C31H34F2N6O2/c1-18-27(38(4)37-36-18)21-15-23-26(34-17-21)25-22(16-24(30(2,3)40)35-29(25)41-5)39(23)28(19-9-7-6-8-10-19)20-11-13-31(32,33)14-12-20/h6-10,15-17,20,28,40H,11-14H2,1-5H3
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331295
PNG
(13-Ethoxy-5-[4-(2H3)methyl-1-methyl-1H-1,2,3-triaz...)
Show SMILES CCOc1nccc2n([C@@H](C3CCOCC3)c3ccccc3)c3cc(cnc3c12)-c1c(C)nnn1C |r|
Show InChI InChI=1S/C28H30N6O2/c1-4-36-28-24-22(10-13-29-28)34(27(19-8-6-5-7-9-19)20-11-14-35-15-12-20)23-16-21(17-30-25(23)24)26-18(2)31-32-33(26)3/h5-10,13,16-17,20,27H,4,11-12,14-15H2,1-3H3/t27-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331299
PNG
(N-(2,2-Difluoroethyl)-5-[4-(2H3)methyl-1-methyl-1H...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1ccnc(NCC(F)F)c21 |r|
Show InChI InChI=1S/C28H29F2N7O/c1-17-26(36(2)35-34-17)20-14-22-25(32-15-20)24-21(8-11-31-28(24)33-16-23(29)30)37(22)27(18-6-4-3-5-7-18)19-9-12-38-13-10-19/h3-8,11,14-15,19,23,27H,9-10,12-13,16H2,1-2H3,(H,31,33)/t27-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331300
PNG
(5-[4-(2H3)Methyl-1-methyl-1H-1,2,3-triazol-5-yl]-8...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1ccnc(NCC(F)(F)F)c21 |r|
Show InChI InChI=1S/C28H28F3N7O/c1-17-25(37(2)36-35-17)20-14-22-24(33-15-20)23-21(8-11-32-27(23)34-16-28(29,30)31)38(22)26(18-6-4-3-5-7-18)19-9-12-39-13-10-19/h3-8,11,14-15,19,26H,9-10,12-13,16H2,1-2H3,(H,32,34)/t26-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331329
PNG
(5,11-Bis(dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-ox...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)-c1c(C)nnn1C |r|
Show InChI InChI=1S/C30H31N9O/c1-18-27(37(3)35-33-18)22-16-25-26(31-17-22)23-10-11-24(28-19(2)34-36-38(28)4)32-30(23)39(25)29(20-8-6-5-7-9-20)21-12-14-40-15-13-21/h5-11,16-17,21,29H,12-15H2,1-4H3/t29-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331334
PNG
(5,11-Bis[4-(2H3)methyl-1-methyl-1H-1,2,3-triazol-5...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(ncc21)-c1c(C)nnn1C |r|
Show InChI InChI=1S/C30H31N9O/c1-18-28(37(3)35-33-18)22-14-26-27(32-16-22)23-17-31-24(29-19(2)34-36-38(29)4)15-25(23)39(26)30(20-8-6-5-7-9-20)21-10-12-40-13-11-21/h5-9,14-17,21,30H,10-13H2,1-4H3/t30-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331340
PNG
(2-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)C(C)(C)O |r|
Show InChI InChI=1S/C29H32N6O2/c1-18-26(34(4)33-32-18)21-16-23-25(30-17-21)22-10-11-24(29(2,3)36)31-28(22)35(23)27(19-8-6-5-7-9-19)20-12-14-37-15-13-20/h5-11,16-17,20,27,36H,12-15H2,1-4H3/t27-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331340
PNG
(2-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)C(C)(C)O |r|
Show InChI InChI=1S/C29H32N6O2/c1-18-26(34(4)33-32-18)21-16-23-25(30-17-21)22-10-11-24(29(2,3)36)31-28(22)35(23)27(19-8-6-5-7-9-19)20-12-14-37-15-13-20/h5-11,16-17,20,27,36H,12-15H2,1-4H3/t27-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331344
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-11-(morpholin-4...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)N1CCOCC1 |r|
Show InChI InChI=1S/C30H33N7O2/c1-20-28(35(2)34-33-20)23-18-25-27(31-19-23)24-8-9-26(36-12-16-39-17-13-36)32-30(24)37(25)29(21-6-4-3-5-7-21)22-10-14-38-15-11-22/h3-9,18-19,22,29H,10-17H2,1-2H3/t29-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331345
PNG
(1-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)N1CC(O)C1 |r|
Show InChI InChI=1S/C29H31N7O2/c1-18-27(34(2)33-32-18)21-14-24-26(30-15-21)23-8-9-25(35-16-22(37)17-35)31-29(23)36(24)28(19-6-4-3-5-7-19)20-10-12-38-13-11-20/h3-9,14-15,20,22,28,37H,10-13,16-17H2,1-2H3/t28-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331346
PNG
(1-[5-(Dimethyl-1H-1,2,3-triazol-5-yl)-8-[(S)-oxan-...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)N1CCC(C)(O)CC1 |r|
Show InChI InChI=1S/C32H37N7O2/c1-21-29(37(3)36-35-21)24-19-26-28(33-20-24)25-9-10-27(38-15-13-32(2,40)14-16-38)34-31(25)39(26)30(22-7-5-4-6-8-22)23-11-17-41-18-12-23/h4-10,19-20,23,30,40H,11-18H2,1-3H3/t30-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331347
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-N,N-dimethyl-8-...)
Show SMILES CN(C)c1ccc2c(n1)n([C@@H](C1CCOCC1)c1ccccc1)c1cc(cnc21)-c1c(C)nnn1C |r|
Show InChI InChI=1S/C28H31N7O/c1-18-26(34(4)32-31-18)21-16-23-25(29-17-21)22-10-11-24(33(2)3)30-28(22)35(23)27(19-8-6-5-7-9-19)20-12-14-36-15-13-20/h5-11,16-17,20,27H,12-15H2,1-4H3/t27-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 [1-477]/[333-460]/[44-168]/[44-460]


(Homo sapiens (Human))		BDBM331354
PNG
(5-(Dimethyl-1H-1,2,3-triazol-5-yl)-11-(4-methanesu...)
Show SMILES Cc1nnn(C)c1-c1cnc2c(c1)n([C@@H](C1CCOCC1)c1ccccc1)c1nc(ccc21)N1CCN(CC1)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H36N8O3S/c1-21-29(36(2)35-34-21)24-19-26-28(32-20-24)25-9-10-27(37-13-15-38(16-14-37)43(3,40)41)33-31(25)39(26)30(22-7-5-4-6-8-22)23-11-17-42-18-12-23/h4-10,19-20,23,30H,11-18H2,1-3H3/t30-/m1/s1
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US Patent
n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
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Ligand-Target Pair
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