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Compile Data Set for Download or QSAR

Found 130 hits with Last Name = 'carlino' and Initial = 'l'   
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
Histone acetyltransferase p300


(Homo sapiens (Human))		BDBM50346552
PNG
(CHEMBL1797936)
Show SMILES Cc1cc(-c2ccc(C=c3c(=C)[nH]n(-c4ccc(cc4)C(O)=O)c3=O)o2)c(cc1C)[N+]([O-])=O |w:8.7|
Show InChI InChI=1S/C24H19N3O6/c1-13-10-20(21(27(31)32)11-14(13)2)22-9-8-18(33-22)12-19-15(3)25-26(23(19)28)17-6-4-16(5-7-17)24(29)30/h4-12,25H,3H2,1-2H3,(H,29,30)
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 400n/an/an/an/an/an/an/an/a



Martin-Luther University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Competitive inhibition of p300 HAT

Bioorg Med Chem 19: 3605-15 (2011)


Article DOI: 10.1016/j.bmc.2011.01.029
BindingDB Entry DOI: 10.7270/Q2SN0992
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50613682
PNG
(CHEMBL5276995)
Show SMILES CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]3CC[C@H](CC3)N3CCN(CC4CC4)CC3)ncc2N(C)C1=O |r,wU:25.29,22.22,2.1,(14.1,-1.92,;12.77,-2.69,;11.43,-1.92,;10.11,-2.69,;10.11,-4.23,;11.44,-5,;8.77,-5,;8.78,-1.92,;7.45,-2.7,;6.11,-1.93,;4.78,-2.7,;3.44,-1.93,;3.44,-.39,;2.11,.38,;.78,-.39,;.78,-1.93,;2.12,-2.69,;2.12,-4.23,;3.45,-5,;-.55,.38,;-.55,1.92,;-1.89,-.39,;-3.22,.38,;-4.55,-.39,;-5.89,.38,;-5.89,1.92,;-4.55,2.69,;-3.22,1.92,;-7.22,2.69,;-7.22,4.23,;-8.56,5,;-9.89,4.23,;-11.22,5,;-12.56,4.23,;-14.1,4.23,;-13.33,2.9,;-9.89,2.69,;-8.56,1.92,;6.11,-.39,;7.44,.38,;8.78,-.39,;10.1,.38,;10.1,1.92,;11.43,-.38,;12.76,.39,)|
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n/an/a 0.870n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM50139171
PNG
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)
Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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n/an/a 1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5


(Homo sapiens (Human))		BDBM50139171
PNG
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)
Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50246060
PNG
(CHEMBL472212 | CHEMBL541649 | D3RKN_6 | N-methyl-N...)
Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))		BDBM50139171
PNG
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)
Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))		BDBM50139171
PNG
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)
Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r|
Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK2


(Homo sapiens (Human))		BDBM50613682
PNG
(CHEMBL5276995)
Show SMILES CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]3CC[C@H](CC3)N3CCN(CC4CC4)CC3)ncc2N(C)C1=O |r,wU:25.29,22.22,2.1,(14.1,-1.92,;12.77,-2.69,;11.43,-1.92,;10.11,-2.69,;10.11,-4.23,;11.44,-5,;8.77,-5,;8.78,-1.92,;7.45,-2.7,;6.11,-1.93,;4.78,-2.7,;3.44,-1.93,;3.44,-.39,;2.11,.38,;.78,-.39,;.78,-1.93,;2.12,-2.69,;2.12,-4.23,;3.45,-5,;-.55,.38,;-.55,1.92,;-1.89,-.39,;-3.22,.38,;-4.55,-.39,;-5.89,.38,;-5.89,1.92,;-4.55,2.69,;-3.22,1.92,;-7.22,2.69,;-7.22,4.23,;-8.56,5,;-9.89,4.23,;-11.22,5,;-12.56,4.23,;-14.1,4.23,;-13.33,2.9,;-9.89,2.69,;-8.56,1.92,;6.11,-.39,;7.44,.38,;8.78,-.39,;10.1,.38,;10.1,1.92,;11.43,-.38,;12.76,.39,)|
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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n/an/a 6n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 6.30n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM26479
PNG
(4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimetho...)
Show SMILES COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC
Show InChI InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
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n/an/a 6.30n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50613680
PNG
(CHEMBL5285509)
Show SMILES CC(C)n1nc2ncnc(N)c2c1C1C=c2cc(O)ccc2=N1 |c:24,t:16|
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n/an/a 8n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))		BDBM50427453
PNG
(CHEMBL2322228 | US10308662, Compound 28 | US950578...)
Show SMILES O=c1cc(oc2c(csc12)-c1ccc2OCCOc2c1)N1CCOCC1
Show InChI InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
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n/an/a 9n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 9.80n/an/an/an/an/an/a



Ege University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method

Bioorg Med Chem 21: 4928-37 (2013)


Article DOI: 10.1016/j.bmc.2013.06.065
BindingDB Entry DOI: 10.7270/Q21837XT
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein-tyrosine kinase 2-beta


(Homo sapiens (Human))		BDBM50246060
PNG
(CHEMBL472212 | CHEMBL541649 | D3RKN_6 | N-methyl-N...)
Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O
Show InChI InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)
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n/an/a 11n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Ribosomal protein S6 kinase alpha-6


(Homo sapiens (Human))		BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50099349
PNG
(2-(2,3-Dimethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-...)
Show SMILES Cc1cccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)c1C
Show InChI InChI=1S/C26H26FN5O/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))		BDBM50300041
PNG
(7-(3-(dimethylamino)propoxy)-6-methoxy-2-(4-methyl...)
Show SMILES COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N1CCCN(C)CC1
Show InChI InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)
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n/an/a 15n/an/an/an/an/an/a



Martin-Luther University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a

Bioorg Med Chem 19: 3605-15 (2011)


Article DOI: 10.1016/j.bmc.2011.01.029
BindingDB Entry DOI: 10.7270/Q2SN0992
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 11


(Homo sapiens (Human))		BDBM50099349
PNG
(2-(2,3-Dimethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-...)
Show SMILES Cc1cccc(Oc2nccc(n2)-c2c(ncn2C2CCNCC2)-c2ccc(F)cc2)c1C
Show InChI InChI=1S/C26H26FN5O/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3
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More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50431381
PNG
(FOSTAMATINIB | R-788 Free acid | R-935788 Free aci...)
Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)N(COP(O)(O)=O)c4n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)
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n/an/a 17n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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n/an/a 17n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-2


(Homo sapiens (Human))		BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 18n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-2


(Homo sapiens (Human))		BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 18n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-3


(Homo sapiens (Human))		BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 24n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50099334
PNG
(4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazo...)
Show SMILES COc1ccccc1Oc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H24FN5O2/c1-32-21-4-2-3-5-22(21)33-25-28-15-12-20(30-25)24-23(17-6-8-18(26)9-7-17)29-16-31(24)19-10-13-27-14-11-19/h2-9,12,15-16,19,27H,10-11,13-14H2,1H3
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n/an/a 25n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))		BDBM50099334
PNG
(4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazo...)
Show SMILES COc1ccccc1Oc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H24FN5O2/c1-32-21-4-2-3-5-22(21)33-25-28-15-12-20(30-25)24-23(17-6-8-18(26)9-7-17)29-16-31(24)19-10-13-27-14-11-19/h2-9,12,15-16,19,27H,10-11,13-14H2,1H3
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n/an/a 25n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50427457
PNG
(CHEMBL2326952 | US10308662, Compound 25 | US950578...)
Show SMILES CCOC(=O)c1ccc(cc1)-c1csc2c1oc(cc2=O)N1CCOCC1
Show InChI InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3
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n/an/a 27n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))		BDBM8246
PNG
(3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophe...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)cc1Cl |t:6|
Show InChI InChI=1S/C16H10Cl2N2O3/c17-9-3-1-2-8(6-9)13-14(16(23)20-15(13)22)19-10-4-5-12(21)11(18)7-10/h1-7,21H,(H2,19,20,22,23)
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n/an/a 28n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))		BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 30n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha-1


(Homo sapiens (Human))		BDBM25017
PNG
(2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...)
Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)
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n/an/a 31n/an/an/an/an/an/a


TBA



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


(Mus musculus (mouse))		BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7|
Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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n/an/a 32n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))		BDBM50427453
PNG
(CHEMBL2322228 | US10308662, Compound 28 | US950578...)
Show SMILES O=c1cc(oc2c(csc12)-c1ccc2OCCOc2c1)N1CCOCC1
Show InChI InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
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n/an/a 34n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/a 35n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50613683
PNG
(CHEMBL5270270)
Show SMILES COc1cc2ncnc(NCCOc3ccccc3F)c2cc1OC
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n/an/a 44n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50044784
PNG
(CHEBI:79090 | SB-202190 | US10865384, Compound SB2...)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 50n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK3


(Homo sapiens (Human))		BDBM50613682
PNG
(CHEMBL5276995)
Show SMILES CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]3CC[C@H](CC3)N3CCN(CC4CC4)CC3)ncc2N(C)C1=O |r,wU:25.29,22.22,2.1,(14.1,-1.92,;12.77,-2.69,;11.43,-1.92,;10.11,-2.69,;10.11,-4.23,;11.44,-5,;8.77,-5,;8.78,-1.92,;7.45,-2.7,;6.11,-1.93,;4.78,-2.7,;3.44,-1.93,;3.44,-.39,;2.11,.38,;.78,-.39,;.78,-1.93,;2.12,-2.69,;2.12,-4.23,;3.45,-5,;-.55,.38,;-.55,1.92,;-1.89,-.39,;-3.22,.38,;-4.55,-.39,;-5.89,.38,;-5.89,1.92,;-4.55,2.69,;-3.22,1.92,;-7.22,2.69,;-7.22,4.23,;-8.56,5,;-9.89,4.23,;-11.22,5,;-12.56,4.23,;-14.1,4.23,;-13.33,2.9,;-9.89,2.69,;-8.56,1.92,;6.11,-.39,;7.44,.38,;8.78,-.39,;10.1,.38,;10.1,1.92,;11.43,-.38,;12.76,.39,)|
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More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 75n/an/an/an/an/an/a



Ege University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition by Ellman's method

Bioorg Med Chem 21: 4928-37 (2013)


Article DOI: 10.1016/j.bmc.2013.06.065
BindingDB Entry DOI: 10.7270/Q21837XT
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))		BDBM8246
PNG
(3-[(3-chloro-4-hydroxyphenyl)amino]-4-(3-chlorophe...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2cccc(Cl)c2)cc1Cl |t:6|
Show InChI InChI=1S/C16H10Cl2N2O3/c17-9-3-1-2-8(6-9)13-14(16(23)20-15(13)22)19-10-4-5-12(21)11(18)7-10/h1-7,21H,(H2,19,20,22,23)
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n/an/a 94n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 11


(Homo sapiens (Human))		BDBM50044784
PNG
(CHEBI:79090 | SB-202190 | US10865384, Compound SB2...)
Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
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n/an/a 100n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform


(Homo sapiens (Human))		BDBM50613680
PNG
(CHEMBL5285509)
Show SMILES CC(C)n1nc2ncnc(N)c2c1C1C=c2cc(O)ccc2=N1 |c:24,t:16|
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n/an/a 100n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))		BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase EHMT2


(Homo sapiens (Human))		BDBM50346553
PNG
(CHEMBL1797937)
Show SMILES COc1ccc(cc1)C(=O)Oc1ccc(CCn2c(NC(=O)c3ccc(cc3)C(F)(F)F)nc3cc(ccc23)C(O)=O)cc1
Show InChI InChI=1S/C32H24F3N3O6/c1-43-24-13-6-21(7-14-24)30(42)44-25-11-2-19(3-12-25)16-17-38-27-15-8-22(29(40)41)18-26(27)36-31(38)37-28(39)20-4-9-23(10-5-20)32(33,34)35/h2-15,18H,16-17H2,1H3,(H,40,41)(H,36,37,39)
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n/an/a 106n/an/an/an/an/an/a



Martin-Luther University of Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of lysine methyltransferase G9a

Bioorg Med Chem 19: 3605-15 (2011)


Article DOI: 10.1016/j.bmc.2011.01.029
BindingDB Entry DOI: 10.7270/Q2SN0992
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))		BDBM50427453
PNG
(CHEMBL2322228 | US10308662, Compound 28 | US950578...)
Show SMILES O=c1cc(oc2c(csc12)-c1ccc2OCCOc2c1)N1CCOCC1
Show InChI InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
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Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM192755
PNG
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1
Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
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More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl |r|
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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Ligand-Target Pair
Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))		BDBM50427453
PNG
(CHEMBL2322228 | US10308662, Compound 28 | US950578...)
Show SMILES O=c1cc(oc2c(csc12)-c1ccc2OCCOc2c1)N1CCOCC1
Show InChI InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
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More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))		BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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Ligand-Target Pair
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