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Compile Data Set for Download or QSAR

Found 109 hits with Last Name = 'greenfield' and Initial = 'mt'   
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
L-lactate dehydrogenase A chain


(Homo sapiens (Human))		BDBM23222
PNG
(Oxalamic acid | Oxamate | Oxamate, 3 | Oxamidic Ac...)
Show SMILES NC(=O)C(O)=O
Show InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
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 2.60E+4n/an/an/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human LDH-A

J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))		BDBM50609617
PNG
(CHEMBL5284387)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2cnn(c2)C(C)C)c(n1)-c1cn2CCCc3cccc1c23
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Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609613
PNG
(CHEMBL5270000)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2nnco2)c(n1)-c1cn2CCCc3cccc1c23
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609616
PNG
(CHEMBL5291353)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2cnn(C)c2)c(n1)-c1cn2CCCc3cccc1c23
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368373
PNG
(US10227342, Example 9)
Show SMILES CCOC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn(C)c2ccccc12
Show InChI InChI=1S/C31H37N7O4/c1-8-28(39)33-23-16-24(27(41-7)17-26(23)37(5)15-14-36(3)4)34-31-32-18-21(30(40)42-9-2)29(35-31)22-19-38(6)25-13-11-10-12-20(22)25/h8,10-13,16-19H,1,9,14-15H2,2-7H3,(H,33,39)(H,32,34,35)
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368372
PNG
(US10227342, Example 8)
Show SMILES COC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn(C)c2ccccc12
Show InChI InChI=1S/C30H35N7O4/c1-8-27(38)32-22-15-23(26(40-6)16-25(22)36(4)14-13-35(2)3)33-30-31-17-20(29(39)41-7)28(34-30)21-18-37(5)24-12-10-9-11-19(21)24/h8-12,15-18H,1,13-14H2,2-7H3,(H,32,38)(H,31,33,34)
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More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50146014
PNG
(CHEMBL3765554)
Show SMILES O[C@@](CCc1ccccc1OC1CCOCC1)(C1CN2CCC1CC2)c1ccccc1 |r,wU:1.1,(.04,-1,;1.1,-1.63,;-.24,-2.39,;-.26,-3.93,;-1.6,-4.68,;-2.93,-3.9,;-4.27,-4.66,;-4.28,-6.2,;-2.96,-6.98,;-1.62,-6.22,;-.29,-7.01,;-.31,-8.55,;1.01,-9.34,;.99,-10.88,;-.36,-11.63,;-1.68,-10.84,;-1.66,-9.3,;2.43,-2.41,;2.41,-4.03,;3.81,-4.83,;5.21,-4.01,;5.21,-2.38,;3.81,-1.57,;3.26,-2.74,;4.33,-3.38,;1.11,-.09,;2.45,.67,;2.47,2.21,;1.14,2.99,;-.2,2.24,;-.22,.7,)|
Show InChI InChI=1S/C27H35NO3/c29-27(23-7-2-1-3-8-23,25-20-28-16-11-21(25)12-17-28)15-10-22-6-4-5-9-26(22)31-24-13-18-30-19-14-24/h1-9,21,24-25,29H,10-20H2/t25?,27-/m1/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ChoKalpha using choline as substrate by ultraviolet spectroscopic assay

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609615
PNG
(CHEMBL5266834)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2ccnn2C)c(n1)-c1cn2CCCc3cccc1c23
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609607
PNG
(CHEMBL5281266)
Show SMILES CCC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn2CCCc3cccc1c23
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368446
PNG
(US10227342, Example 77)
Show SMILES CCn1cc(-c2nc(Nc3cc(NC(=O)C=C)c(cc3OC)N(C)CCN(C)C)ncc2C(=O)OC(C)C)c2ccccc12
Show InChI InChI=1S/C33H41N7O4/c1-9-30(41)35-25-17-26(29(43-8)18-28(25)39(7)16-15-38(5)6)36-33-34-19-23(32(42)44-21(3)4)31(37-33)24-20-40(10-2)27-14-12-11-13-22(24)27/h9,11-14,17-21H,1,10,15-16H2,2-8H3,(H,35,41)(H,34,36,37)
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368374
PNG
(US10227342, Example 10)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)
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Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609609
PNG
(CHEMBL5275712)
Show SMILES CCOC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn2CCCc3cccc1c23
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368374
PNG
(US10227342, Example 10)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)
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Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609605
PNG
(CHEMBL5283216)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C#N)c(n1)-c1cn2CCCc3cccc1c23
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Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609602
PNG
(CHEMBL5284255)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cn2CCOc3cccc1c23
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609610
PNG
(CHEMBL5279794)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn2CCCc3cccc1c23
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Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609608
PNG
(CHEMBL5286091)
Show SMILES COC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn2CCCc3cccc1c23
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Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609606
PNG
(CHEMBL5279491)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C#C)c(n1)-c1cn2CCCc3cccc1c23
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Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368402
PNG
(US10227342, Example 36)
Show SMILES COc1cc(N(C)C[C@H]2CCCN2C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C)c2ccccc12 |r|
Show InChI InChI=1S/C34H41N7O4/c1-8-31(42)36-26-16-27(30(44-7)17-29(26)40(5)19-22-12-11-15-39(22)4)37-34-35-18-24(33(43)45-21(2)3)32(38-34)25-20-41(6)28-14-10-9-13-23(25)28/h8-10,13-14,16-18,20-22H,1,11-12,15,19H2,2-7H3,(H,36,42)(H,35,37,38)/t22-/m1/s1
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609612
PNG
(CHEMBL5271640)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2ncco2)c(n1)-c1cn2CCCc3cccc1c23
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609614
PNG
(CHEMBL5271718)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(-c2nc(C)no2)c(n1)-c1cn2CCCc3cccc1c23
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368401
PNG
(US10227342, Example 35)
Show SMILES COc1cc(N(C)C[C@@H]2CCCN2C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C)c2ccccc12 |r|
Show InChI InChI=1S/C34H41N7O4/c1-8-31(42)36-26-16-27(30(44-7)17-29(26)40(5)19-22-12-11-15-39(22)4)37-34-35-18-24(33(43)45-21(2)3)32(38-34)25-20-41(6)28-14-10-9-13-23(25)28/h8-10,13-14,16-18,20-22H,1,11-12,15,19H2,2-7H3,(H,36,42)(H,35,37,38)/t22-/m0/s1
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More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145944
PNG
(CHEMBL3763540)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)cc2C#N)CC1
Show InChI InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3
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n/an/a 66n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609601
PNG
(CHEMBL5266482)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cn2CCCc3cccc1c23
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368447
PNG
(US10227342, Example 78)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C(C)=O)c2ccccc12
Show InChI InChI=1S/C33H39N7O5/c1-9-30(42)35-25-16-26(29(44-8)17-28(25)39(7)15-14-38(5)6)36-33-34-18-23(32(43)45-20(2)3)31(37-33)24-19-40(21(4)41)27-13-11-10-12-22(24)27/h9-13,16-20H,1,14-15H2,2-8H3,(H,35,42)(H,34,36,37)
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More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368379
PNG
(US10227342, Example 14)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC2CCC2)c(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C33H39N7O4/c1-7-30(41)35-25-17-26(29(43-6)18-28(25)39(4)16-15-38(2)3)36-33-34-19-23(32(42)44-21-11-10-12-21)31(37-33)24-20-40(5)27-14-9-8-13-22(24)27/h7-9,13-14,17-21H,1,10-12,15-16H2,2-6H3,(H,35,41)(H,34,36,37)
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Citation and Details
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145946
PNG
(CHEMBL3763931)
Show SMILES CN1CCCN(Cc2ccc(c(F)c2)-c2ccc(CN3CCCN(C)CC3)cc2C#N)CC1
Show InChI InChI=1S/C27H36FN5/c1-30-9-3-11-32(15-13-30)20-22-5-7-25(24(17-22)19-29)26-8-6-23(18-27(26)28)21-33-12-4-10-31(2)14-16-33/h5-8,17-18H,3-4,9-16,20-21H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50029685
PNG
(CHEMBL3353404 | US10227342, Example 52)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(Cl)c(n1)-c1cnn2ccccc12
Show InChI InChI=1S/C26H29ClN8O2/c1-6-24(36)30-19-13-20(23(37-5)14-22(19)34(4)12-11-33(2)3)31-26-28-16-18(27)25(32-26)17-15-29-35-10-8-7-9-21(17)35/h6-10,13-16H,1,11-12H2,2-5H3,(H,30,36)(H,28,31,32)
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Citation and Details
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))		BDBM50425797
PNG
(CHEMBL2316885)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H32ClFN4O11S/c1-49-27-10-26(21(34)9-23(27)39-28(42)15-51-29-5-3-17(12-38-29)33(47)48)50-14-25(41)31(44)30(43)24(40)13-36-20-7-18(6-19(35)8-20)22-4-2-16(11-37-22)32(45)46/h2-12,24-25,30-31,36,40-41,43-44H,13-15H2,1H3,(H,39,42)(H,45,46)(H,47,48)/t24-,25-,30-,31-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay

J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368394
PNG
(US10227342, Example 28)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OCC(C)C)c(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C33H41N7O4/c1-9-30(41)35-25-16-26(29(43-8)17-28(25)39(6)15-14-38(4)5)36-33-34-18-23(32(42)44-20-21(2)3)31(37-33)24-19-40(7)27-13-11-10-12-22(24)27/h9-13,16-19,21H,1,14-15,20H2,2-8H3,(H,35,41)(H,34,36,37)
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Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609611
PNG
(CHEMBL5276760)
Show SMILES CNC(=O)c1cnc(Nc2cc(NC(=O)C=C)c(cc2OC)N(C)CCN(C)C)nc1-c1cn2CCCc3cccc1c23
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Citation and Details
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145989
PNG
(CHEMBL3763982)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)cc2F)CC1
Show InChI InChI=1S/C26H37FN4/c1-28-11-3-13-30(17-15-28)20-22-5-8-24(9-6-22)25-10-7-23(19-26(25)27)21-31-14-4-12-29(2)16-18-31/h5-10,19H,3-4,11-18,20-21H2,1-2H3
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n/an/a 165n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609600
PNG
(CHEMBL5291010)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn2CCOc3cccc1c23
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Citation and Details
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))		BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) in absence of 0.1% Triton

J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM368448
PNG
(US10227342, Example 79)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1ncc(C(=O)OC(C)C)c(n1)-c1cn(C2CC2)c2ccccc12
Show InChI InChI=1S/C34H41N7O4/c1-8-31(42)36-26-17-27(30(44-7)18-29(26)40(6)16-15-39(4)5)37-34-35-19-24(33(43)45-21(2)3)32(38-34)25-20-41(22-13-14-22)28-12-10-9-11-23(25)28/h8-12,17-22H,1,13-16H2,2-7H3,(H,36,42)(H,35,37,38)
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Citation and Details
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145945
PNG
(CHEMBL3764278)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)c(F)c2F)CC1
Show InChI InChI=1S/C26H36F2N4/c1-29-11-3-13-31(17-15-29)19-21-5-7-22(8-6-21)24-10-9-23(25(27)26(24)28)20-32-14-4-12-30(2)16-18-32/h5-10H,3-4,11-20H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145942
PNG
(CHEMBL3765239)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(cc2)C(=O)N2CCCN(C)CC2)CC1
Show InChI InChI=1S/C26H36N4O/c1-27-13-3-15-29(19-17-27)21-22-5-7-23(8-6-22)24-9-11-25(12-10-24)26(31)30-16-4-14-28(2)18-20-30/h5-12H,3-4,13-21H2,1-2H3
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n/an/a 251n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50146003
PNG
(CHEMBL3763453)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2cc(F)c(CN3CCCN(C)CC3)c(F)c2)CC1
Show InChI InChI=1S/C26H36F2N4/c1-29-9-3-11-31(15-13-29)19-21-5-7-22(8-6-21)23-17-25(27)24(26(28)18-23)20-32-12-4-10-30(2)14-16-32/h5-8,17-18H,3-4,9-16,19-20H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145947
PNG
(CHEMBL3763792)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)c(Cl)c2)CC1
Show InChI InChI=1S/C26H37ClN4/c1-28-11-3-13-30(17-15-28)20-22-5-7-23(8-6-22)24-9-10-25(26(27)19-24)21-31-14-4-12-29(2)16-18-31/h5-10,19H,3-4,11-18,20-21H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50609603
PNG
(CHEMBL5266896)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1c2COCCn2c2ccccc12
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Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
L-lactate dehydrogenase A chain


(Homo sapiens (Human))		BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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n/an/a 325n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) in presence of 0.1% Triton

J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50267296
PNG
(CHEMBL4104658)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn2CCCc3cccc1c23
Show InChI InChI=1S/C30H35N7O2/c1-6-28(38)32-24-17-25(27(39-5)18-26(24)36(4)16-15-35(2)3)34-30-31-13-12-23(33-30)22-19-37-14-8-10-20-9-7-11-21(22)29(20)37/h6-7,9,11-13,17-19H,1,8,10,14-16H2,2-5H3,(H,32,38)(H,31,33,34)
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Citation and Details
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))		BDBM50425798
PNG
(CHEMBL2316886)
Show SMILES COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)-c2ccc(cn2)C(O)=O)c(Cl)cc1NC(=O)CSc1ccc(cn1)C(O)=O |r|
Show InChI InChI=1S/C33H31ClFN3O12S/c1-48-27-10-26(21(34)9-23(27)38-28(41)15-51-29-5-3-17(12-37-29)33(46)47)50-14-25(40)31(43)30(42)24(39)13-49-20-7-18(6-19(35)8-20)22-4-2-16(11-36-22)32(44)45/h2-12,24-25,30-31,39-40,42-43H,13-15H2,1H3,(H,38,41)(H,44,45)(H,46,47)/t24-,25-,30-,31-/m1/s1
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of LDH-A (unknown origin) by cell based assay

J Med Chem 56: 1023-40 (2013)


Article DOI: 10.1021/jm3014844
BindingDB Entry DOI: 10.7270/Q2QC04TB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145943
PNG
(CHEMBL3763801)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccc(CN3CCCN(C)CC3)cc2)CC1
Show InChI InChI=1S/C26H38N4/c1-27-13-3-15-29(19-17-27)21-23-5-9-25(10-6-23)26-11-7-24(8-12-26)22-30-16-4-14-28(2)18-20-30/h5-12H,3-4,13-22H2,1-2H3
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ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145946
PNG
(CHEMBL3763931)
Show SMILES CN1CCCN(Cc2ccc(c(F)c2)-c2ccc(CN3CCCN(C)CC3)cc2C#N)CC1
Show InChI InChI=1S/C27H36FN5/c1-30-9-3-11-32(15-13-30)20-22-5-7-25(24(17-22)19-29)26-8-6-23(18-27(26)28)21-33-12-4-10-31(2)14-16-33/h5-8,17-18H,3-4,9-16,20-21H2,1-2H3
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n/an/a 750n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ChoKalpha in human MDA-MB-415 cells assessed as reduction in phosphocholine level after 24 hrs by NMR analysis

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145931
PNG
(CHEMBL3764898)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1ccc(CN2CCCN(C)CC2)cc1
Show InChI InChI=1S/C24H34N4/c1-25-12-3-13-27(17-14-25)20-21-4-6-22(7-5-21)23-8-10-24(11-9-23)28-18-15-26(2)16-19-28/h4-11H,3,12-20H2,1-2H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145939
PNG
(CHEMBL3764767)
Show SMILES COc1ccc(cc1)-c1ccc(CN2CCCN(C)CC2)cc1
Show InChI InChI=1S/C20H26N2O/c1-21-12-3-13-22(15-14-21)16-17-4-6-18(7-5-17)19-8-10-20(23-2)11-9-19/h4-11H,3,12-16H2,1-2H3
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n/an/a 1.43E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
Choline kinase alpha


(Homo sapiens (Human))		BDBM50145930
PNG
(CHEMBL3763340)
Show SMILES CN1CCCN(Cc2ccc(cc2)-c2ccccc2)CC1
Show InChI InChI=1S/C19H24N2/c1-20-12-5-13-21(15-14-20)16-17-8-10-19(11-9-17)18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
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n/an/a 1.48E+3n/an/an/an/an/an/a



ARIAD Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using choline chloride as substrate measured over 10 to 30 mins by coupled A...

J Med Chem 59: 671-86 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01552
BindingDB Entry DOI: 10.7270/Q23X88HX
More data for this
Ligand-Target Pair
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