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Patent code US9422297

Compile Data Set for Download or QSAR
Found 65 hits of Enzyme Inhibition Constant Data   
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 Synthase (TS)


(Escherichia coli)
BDBM242739
PNG
(US9422297, PDDF)
Show SMILES Nc1nc(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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n/an/a 60n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (human))
BDBM242739
PNG
(US9422297, PDDF)
Show SMILES Nc1nc(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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n/an/a 60n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 130n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM3032
PNG
(CHEMBL1204168 | CHEMBL29197 | N-(3-bromophenyl)-6,...)
Show SMILES COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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n/an/a 230n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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n/an/a 390n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM4567
PNG
(4-anilinoquinazoline deriv. 2 | BMC163482 Compound...)
Show SMILES Brc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 521n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a 540n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242726
PNG
(US9422297, AAG145-136 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
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n/an/a 800n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242725
PNG
(US9422297, AAG145-135 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccc(Cl)cc2F)n1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-6,8H,7H2,(H3,20,21,22,23)
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n/an/a 3.60E+3n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM50111603
PNG
(3-(4-(dimethylamino)benzylidene)indolin-2-one | 3-...)
Show SMILES CN(C)c1ccc(\C=C2\C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11+
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n/an/a 3.75E+3n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242736
PNG
(US9422297, AAG145-344)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2ccccc2)n1
Show InChI InChI=1S/C17H14N4/c18-17-20-15-13-9-5-4-6-11(13)10-14(15)16(21-17)19-12-7-2-1-3-8-12/h1-9H,10H2,(H3,18,19,20,21)
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n/an/a 5.10E+3n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242731
PNG
(US9422297, AAG145-164 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccc(F)c(Cl)c2)n1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-6,8H,7H2,(H3,20,21,22,23)
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n/an/a 6.40E+3n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242730
PNG
(US9422297, AAG145-161 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 7.10E+3n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242723
PNG
(US9422297, AAG145-126 )
Show SMILES CC(C)c1ccc(Nc2nc(N)nc3Cc4ccccc4-c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-10,12H,11H2,1-2H3,(H3,21,22,23,24)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 1.06E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242723
PNG
(US9422297, AAG145-126 )
Show SMILES CC(C)c1ccc(Nc2nc(N)nc3Cc4ccccc4-c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-10,12H,11H2,1-2H3,(H3,21,22,23,24)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242725
PNG
(US9422297, AAG145-135 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccc(Cl)cc2F)n1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-6,8H,7H2,(H3,20,21,22,23)
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n/an/a 1.17E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 1.29E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 1.29E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242727
PNG
(US9422297, AAG145-157 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2cccc(Cl)c2)n1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 1.96E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242722
PNG
(US9422297, AAG145-124 )
Show SMILES CC(C)c1ccccc1Nc1nc(N)nc2Cc3ccccc3-c12
Show InChI InChI=1S/C20H20N4/c1-12(2)14-8-5-6-10-16(14)22-19-18-15-9-4-3-7-13(15)11-17(18)23-20(21)24-19/h3-10,12H,11H2,1-2H3,(H3,21,22,23,24)
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n/an/a 2.17E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242738
PNG
(US9422297, AAG145-347)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C17H13FN4/c18-11-5-7-12(8-6-11)20-16-14-9-10-3-1-2-4-13(10)15(14)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
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n/an/a 2.19E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a 2.26E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242735
PNG
(US9422297, AAG145-342)
Show SMILES CC(C)c1ccccc1Nc1nc(N)nc-2c1Cc1ccccc-21
Show InChI InChI=1S/C20H20N4/c1-12(2)14-8-5-6-10-17(14)22-19-16-11-13-7-3-4-9-15(13)18(16)23-20(21)24-19/h3-10,12H,11H2,1-2H3,(H3,21,22,23,24)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242724
PNG
(US9422297, AAG145-131 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2cccc(Br)c2)n1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 2.41E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242726
PNG
(US9422297, AAG145-136 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
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n/an/a 2.60E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50314077
PNG
(5-(p-tolylthio)-9H-pyrimido[4,5-b]indole-2,4-diami...)
Show SMILES Cc1ccc(Sc2cccc3[nH]c4nc(N)nc(N)c4c23)cc1
Show InChI InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
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n/an/a>2.60E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50314076
PNG
(5-(phenylthio)-9H-pyrimido[4,5-b]indole-2,4-diamin...)
Show SMILES Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3ccccc3)c21
Show InChI InChI=1S/C16H13N5S/c17-14-13-12-10(19-15(13)21-16(18)20-14)7-4-8-11(12)22-9-5-2-1-3-6-9/h1-8H,(H5,17,18,19,20,21)
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n/an/a>2.70E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50027655
PNG
(CHEBI:5847 | RALTITREXED | Raltitrexed | Tomudex |...)
Show SMILES CN(Cc1ccc2[nH]c(C)nc(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242723
PNG
(US9422297, AAG145-126 )
Show SMILES CC(C)c1ccc(Nc2nc(N)nc3Cc4ccccc4-c23)cc1
Show InChI InChI=1S/C20H20N4/c1-12(2)13-7-9-15(10-8-13)22-19-18-16-6-4-3-5-14(16)11-17(18)23-20(21)24-19/h3-10,12H,11H2,1-2H3,(H3,21,22,23,24)
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n/an/a 4.26E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242729
PNG
(US9422297, AAG145-159 )
Show SMILES COc1cccc(Nc2nc(N)nc3Cc4ccccc4-c23)c1
Show InChI InChI=1S/C18H16N4O/c1-23-13-7-4-6-12(10-13)20-17-16-14-8-3-2-5-11(14)9-15(16)21-18(19)22-17/h2-8,10H,9H2,1H3,(H3,19,20,21,22)
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n/an/a 4.30E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242728
PNG
(US9422297, AAG145-158 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccccc2)n1
Show InChI InChI=1S/C17H14N4/c18-17-20-14-10-11-6-4-5-9-13(11)15(14)16(21-17)19-12-7-2-1-3-8-12/h1-9H,10H2,(H3,18,19,20,21)
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n/an/a 4.31E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242721
PNG
(US9422297, AAG145-335)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2cccc(Cl)c2)n1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-3-6-12(9-11)20-16-14-8-10-4-1-2-7-13(10)15(14)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 4.51E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242730
PNG
(US9422297, AAG145-161 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 5.57E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242731
PNG
(US9422297, AAG145-164 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccc(F)c(Cl)c2)n1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-6,8H,7H2,(H3,20,21,22,23)
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n/an/a 7.29E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242737
PNG
(US9422297, AAG145-346)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4/c18-11-5-3-6-12(9-11)20-16-14-8-10-4-1-2-7-13(10)15(14)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 7.30E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242729
PNG
(US9422297, AAG145-159 )
Show SMILES COc1cccc(Nc2nc(N)nc3Cc4ccccc4-c23)c1
Show InChI InChI=1S/C18H16N4O/c1-23-13-7-4-6-12(10-13)20-17-16-14-8-3-2-5-11(14)9-15(16)21-18(19)22-17/h2-8,10H,9H2,1H3,(H3,19,20,21,22)
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n/an/a 7.55E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242732
PNG
(US9422297, AAG155-336)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2cccc(Br)c2)n1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-14-8-10-4-1-2-7-13(10)15(14)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 9.88E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242724
PNG
(US9422297, AAG145-131 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2cccc(Br)c2)n1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 1.26E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242733
PNG
(US9422297, AAG145-340)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-14-9-10-3-1-2-4-13(10)15(14)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
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n/an/a 1.33E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242727
PNG
(US9422297, AAG145-157 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2cccc(Cl)c2)n1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 1.34E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242734
PNG
(US9422297, AAG145-341)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2ccc(Br)cc2)n1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-7-12(8-6-11)20-16-14-9-10-3-1-2-4-13(10)15(14)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
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n/an/a 1.63E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242732
PNG
(US9422297, AAG155-336)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2cccc(Br)c2)n1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-14-8-10-4-1-2-7-13(10)15(14)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a 1.68E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242728
PNG
(US9422297, AAG145-158 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccccc2)n1
Show InChI InChI=1S/C17H14N4/c18-17-20-14-10-11-6-4-5-9-13(11)15(14)16(21-17)19-12-7-2-1-3-8-12/h1-9H,10H2,(H3,18,19,20,21)
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n/an/a 1.71E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242725
PNG
(US9422297, AAG145-135 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccc(Cl)cc2F)n1
Show InChI InChI=1S/C17H12ClFN4/c18-10-5-6-13(12(19)8-10)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-6,8H,7H2,(H3,20,21,22,23)
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n/an/a 1.97E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242735
PNG
(US9422297, AAG145-342)
Show SMILES CC(C)c1ccccc1Nc1nc(N)nc-2c1Cc1ccccc-21
Show InChI InChI=1S/C20H20N4/c1-12(2)14-8-5-6-10-17(14)22-19-16-11-13-7-3-4-9-15(13)18(16)23-20(21)24-19/h3-10,12H,11H2,1-2H3,(H3,21,22,23,24)
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n/an/a 1.99E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242729
PNG
(US9422297, AAG145-159 )
Show SMILES COc1cccc(Nc2nc(N)nc3Cc4ccccc4-c23)c1
Show InChI InChI=1S/C18H16N4O/c1-23-13-7-4-6-12(10-13)20-17-16-14-8-3-2-5-11(14)9-15(16)21-18(19)22-17/h2-8,10H,9H2,1H3,(H3,19,20,21,22)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242724
PNG
(US9422297, AAG145-131 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2cccc(Br)c2)n1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242728
PNG
(US9422297, AAG145-158 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccccc2)n1
Show InChI InChI=1S/C17H14N4/c18-17-20-14-10-11-6-4-5-9-13(11)15(14)16(21-17)19-12-7-2-1-3-8-12/h1-9H,10H2,(H3,18,19,20,21)
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Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242731
PNG
(US9422297, AAG145-164 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccc(F)c(Cl)c2)n1
Show InChI InChI=1S/C17H12ClFN4/c18-12-8-10(5-6-13(12)19)21-16-15-11-4-2-1-3-9(11)7-14(15)22-17(20)23-16/h1-6,8H,7H2,(H3,20,21,22,23)
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Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242726
PNG
(US9422297, AAG145-136 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-15-13-4-2-1-3-10(13)9-14(15)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242722
PNG
(US9422297, AAG145-124 )
Show SMILES CC(C)c1ccccc1Nc1nc(N)nc2Cc3ccccc3-c12
Show InChI InChI=1S/C20H20N4/c1-12(2)14-8-5-6-10-16(14)22-19-18-15-9-4-3-7-13(15)11-17(18)23-20(21)24-19/h3-10,12H,11H2,1-2H3,(H3,21,22,23,24)
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Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242730
PNG
(US9422297, AAG145-161 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (human))
BDBM242722
PNG
(US9422297, AAG145-124 )
Show SMILES CC(C)c1ccccc1Nc1nc(N)nc2Cc3ccccc3-c12
Show InChI InChI=1S/C20H20N4/c1-12(2)14-8-5-6-10-16(14)22-19-18-15-9-4-3-7-13(15)11-17(18)23-20(21)24-19/h3-10,12H,11H2,1-2H3,(H3,21,22,23,24)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242736
PNG
(US9422297, AAG145-344)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2ccccc2)n1
Show InChI InChI=1S/C17H14N4/c18-17-20-15-13-9-5-4-6-11(13)10-14(15)16(21-17)19-12-7-2-1-3-8-12/h1-9H,10H2,(H3,18,19,20,21)
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n/an/a 2.33E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242738
PNG
(US9422297, AAG145-347)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C17H13FN4/c18-11-5-7-12(8-6-11)20-16-14-9-10-3-1-2-4-13(10)15(14)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242737
PNG
(US9422297, AAG145-346)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4/c18-11-5-3-6-12(9-11)20-16-14-8-10-4-1-2-7-13(10)15(14)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242734
PNG
(US9422297, AAG145-341)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2ccc(Br)cc2)n1
Show InChI InChI=1S/C17H13BrN4/c18-11-5-7-12(8-6-11)20-16-14-9-10-3-1-2-4-13(10)15(14)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
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Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM242733
PNG
(US9422297, AAG145-340)
Show SMILES Nc1nc-2c(Cc3ccccc-23)c(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-7-12(8-6-11)20-16-14-9-10-3-1-2-4-13(10)15(14)21-17(19)22-16/h1-8H,9H2,(H3,19,20,21,22)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (human))
BDBM242727
PNG
(US9422297, AAG145-157 )
Show SMILES Nc1nc2Cc3ccccc3-c2c(Nc2cccc(Cl)c2)n1
Show InChI InChI=1S/C17H13ClN4/c18-11-5-3-6-12(9-11)20-16-15-13-7-2-1-4-10(13)8-14(15)21-17(19)22-16/h1-7,9H,8H2,(H3,19,20,21,22)
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n/an/a>5.00E+5n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%