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Compile Data Set for Download or QSAR

Found 97 hits with Last Name = 'vivas' 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
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM23232
PNG
(1,2,5-oxadiazole, OXD1 | 4-hydroxy-1,2,5-oxadiazol...)
Show SMILES OC(=O)c1no[nH]c1=O
Show InChI InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
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 210 -38.1 650n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM23251
PNG
(1,2,5-Thiadiazole, TDA1 | 4-hydroxy-1,2,5-thiadiaz...)
Show SMILES OC(=O)c1ns[nH]c1=O
Show InChI InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
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 290 -37.3 140n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM23242
PNG
(1,2(1,5)-Isoxazole, IOA1 | 3-hydroxy-1,2-oxazole-4...)
Show SMILES OC(=O)c1co[nH]c1=O
Show InChI InChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)
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 470 -36.1 1.10E+3n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase Mer


(Homo sapiens (Human))		BDBM308131
PNG
(US9649309, Compound UNC2876A)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.25,wD:27.29,(-10.11,-3.85,;-8.77,-3.08,;-7.44,-3.85,;-6.1,-3.08,;-4.77,-3.85,;-3.44,-3.08,;-2.1,-3.85,;-.77,-3.08,;-.77,-1.54,;.56,-.77,;.56,.77,;1.9,-1.54,;3.23,-.77,;4.56,-1.54,;5.9,-.77,;5.9,.77,;7.23,1.54,;8.57,.77,;9.34,-.56,;10.11,.77,;4.56,1.54,;3.23,.77,;-2.1,-.77,;-2.1,.77,;-3.44,1.54,;-4.77,.77,;-6.1,1.54,;-6.1,3.08,;-7.44,3.85,;-4.77,3.85,;-3.44,3.08,;-3.44,-1.54,)|
Show InChI InChI=1S/C24H40N6O2/c1-2-3-12-25-24-26-15-21(22(29-24)27-18-6-8-20(31)9-7-18)23(32)28-19-10-13-30(14-11-19)16-17-4-5-17/h15,17-20,31H,2-14,16H2,1H3,(H,28,32)(H2,25,26,27,29)/t18-,20-
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n/an/a 3.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))		BDBM50602486
PNG
(CHEMBL5196154)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.24,wD:27.28,(26.44,-12.6,;27.77,-11.83,;29.1,-12.6,;30.44,-11.83,;31.77,-12.6,;33.11,-11.83,;34.44,-12.6,;35.78,-11.83,;35.77,-10.28,;37.1,-9.51,;37.1,-7.97,;38.44,-10.27,;39.77,-9.5,;41.1,-10.27,;42.43,-9.5,;42.43,-7.96,;43.77,-7.19,;45.1,-7.96,;46.43,-7.19,;47.77,-7.96,;41.1,-7.19,;39.76,-7.96,;34.44,-9.52,;34.43,-7.98,;33.1,-7.21,;31.77,-7.98,;30.43,-7.21,;30.43,-5.67,;29.1,-4.9,;31.77,-4.9,;33.1,-5.67,;33.11,-10.29,)|
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n/an/a 4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase Mer


(Homo sapiens (Human))		BDBM50602485
PNG
(CHEMBL5171919)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:23.23,wD:26.27,(2.87,-11.2,;4.2,-10.43,;5.54,-11.2,;6.87,-10.43,;8.2,-11.2,;9.54,-10.43,;10.87,-11.2,;12.21,-10.43,;12.2,-8.88,;13.54,-8.11,;13.53,-6.57,;14.87,-8.87,;16.2,-8.1,;17.54,-8.87,;18.86,-8.1,;18.87,-6.56,;20.2,-5.79,;21.53,-6.56,;22.87,-5.79,;17.53,-5.79,;16.19,-6.56,;10.87,-8.12,;10.86,-6.58,;9.53,-5.81,;8.2,-6.58,;6.87,-5.81,;6.86,-4.27,;5.53,-3.5,;8.2,-3.5,;9.53,-4.27,;9.54,-8.89,)|
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 5n/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI using 2-dodecenoyl-CoA as substrate at pH 8

J Nat Prod 76: 1064-70 (2013)


Article DOI: 10.1021/np400083k
BindingDB Entry DOI: 10.7270/Q2S75K77
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM308131
PNG
(US9649309, Compound UNC2876A)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.25,wD:27.29,(-10.11,-3.85,;-8.77,-3.08,;-7.44,-3.85,;-6.1,-3.08,;-4.77,-3.85,;-3.44,-3.08,;-2.1,-3.85,;-.77,-3.08,;-.77,-1.54,;.56,-.77,;.56,.77,;1.9,-1.54,;3.23,-.77,;4.56,-1.54,;5.9,-.77,;5.9,.77,;7.23,1.54,;8.57,.77,;9.34,-.56,;10.11,.77,;4.56,1.54,;3.23,.77,;-2.1,-.77,;-2.1,.77,;-3.44,1.54,;-4.77,.77,;-6.1,1.54,;-6.1,3.08,;-7.44,3.85,;-4.77,3.85,;-3.44,3.08,;-3.44,-1.54,)|
Show InChI InChI=1S/C24H40N6O2/c1-2-3-12-25-24-26-15-21(22(29-24)27-18-6-8-20(31)9-7-18)23(32)28-19-10-13-30(14-11-19)16-17-4-5-17/h15,17-20,31H,2-14,16H2,1H3,(H,28,32)(H2,25,26,27,29)/t18-,20-
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50602486
PNG
(CHEMBL5196154)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.24,wD:27.28,(26.44,-12.6,;27.77,-11.83,;29.1,-12.6,;30.44,-11.83,;31.77,-12.6,;33.11,-11.83,;34.44,-12.6,;35.78,-11.83,;35.77,-10.28,;37.1,-9.51,;37.1,-7.97,;38.44,-10.27,;39.77,-9.5,;41.1,-10.27,;42.43,-9.5,;42.43,-7.96,;43.77,-7.19,;45.1,-7.96,;46.43,-7.19,;47.77,-7.96,;41.1,-7.19,;39.76,-7.96,;34.44,-9.52,;34.43,-7.98,;33.1,-7.21,;31.77,-7.98,;30.43,-7.21,;30.43,-5.67,;29.1,-4.9,;31.77,-4.9,;33.1,-5.67,;33.11,-10.29,)|
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n/an/a 110n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50602485
PNG
(CHEMBL5171919)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:23.23,wD:26.27,(2.87,-11.2,;4.2,-10.43,;5.54,-11.2,;6.87,-10.43,;8.2,-11.2,;9.54,-10.43,;10.87,-11.2,;12.21,-10.43,;12.2,-8.88,;13.54,-8.11,;13.53,-6.57,;14.87,-8.87,;16.2,-8.1,;17.54,-8.87,;18.86,-8.1,;18.87,-6.56,;20.2,-5.79,;21.53,-6.56,;22.87,-5.79,;17.53,-5.79,;16.19,-6.56,;10.87,-8.12,;10.86,-6.58,;9.53,-5.81,;8.2,-6.58,;6.87,-5.81,;6.86,-4.27,;5.53,-3.5,;8.2,-3.5,;9.53,-4.27,;9.54,-8.89,)|
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n/an/a 120n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))		BDBM308131
PNG
(US9649309, Compound UNC2876A)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.25,wD:27.29,(-10.11,-3.85,;-8.77,-3.08,;-7.44,-3.85,;-6.1,-3.08,;-4.77,-3.85,;-3.44,-3.08,;-2.1,-3.85,;-.77,-3.08,;-.77,-1.54,;.56,-.77,;.56,.77,;1.9,-1.54,;3.23,-.77,;4.56,-1.54,;5.9,-.77,;5.9,.77,;7.23,1.54,;8.57,.77,;9.34,-.56,;10.11,.77,;4.56,1.54,;3.23,.77,;-2.1,-.77,;-2.1,.77,;-3.44,1.54,;-4.77,.77,;-6.1,1.54,;-6.1,3.08,;-7.44,3.85,;-4.77,3.85,;-3.44,3.08,;-3.44,-1.54,)|
Show InChI InChI=1S/C24H40N6O2/c1-2-3-12-25-24-26-15-21(22(29-24)27-18-6-8-20(31)9-7-18)23(32)28-19-10-13-30(14-11-19)16-17-4-5-17/h15,17-20,31H,2-14,16H2,1H3,(H,28,32)(H2,25,26,27,29)/t18-,20-
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM50602486
PNG
(CHEMBL5196154)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.24,wD:27.28,(26.44,-12.6,;27.77,-11.83,;29.1,-12.6,;30.44,-11.83,;31.77,-12.6,;33.11,-11.83,;34.44,-12.6,;35.78,-11.83,;35.77,-10.28,;37.1,-9.51,;37.1,-7.97,;38.44,-10.27,;39.77,-9.5,;41.1,-10.27,;42.43,-9.5,;42.43,-7.96,;43.77,-7.19,;45.1,-7.96,;46.43,-7.19,;47.77,-7.96,;41.1,-7.19,;39.76,-7.96,;34.44,-9.52,;34.43,-7.98,;33.1,-7.21,;31.77,-7.98,;30.43,-7.21,;30.43,-5.67,;29.1,-4.9,;31.77,-4.9,;33.1,-5.67,;33.11,-10.29,)|
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n/an/a 170n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM50602485
PNG
(CHEMBL5171919)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:23.23,wD:26.27,(2.87,-11.2,;4.2,-10.43,;5.54,-11.2,;6.87,-10.43,;8.2,-11.2,;9.54,-10.43,;10.87,-11.2,;12.21,-10.43,;12.2,-8.88,;13.54,-8.11,;13.53,-6.57,;14.87,-8.87,;16.2,-8.1,;17.54,-8.87,;18.86,-8.1,;18.87,-6.56,;20.2,-5.79,;21.53,-6.56,;22.87,-5.79,;17.53,-5.79,;16.19,-6.56,;10.87,-8.12,;10.86,-6.58,;9.53,-5.81,;8.2,-6.58,;6.87,-5.81,;6.86,-4.27,;5.53,-3.5,;8.2,-3.5,;9.53,-4.27,;9.54,-8.89,)|
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor UFO


(Homo sapiens (Human))		BDBM308131
PNG
(US9649309, Compound UNC2876A)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CC3CC3)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.25,wD:27.29,(-10.11,-3.85,;-8.77,-3.08,;-7.44,-3.85,;-6.1,-3.08,;-4.77,-3.85,;-3.44,-3.08,;-2.1,-3.85,;-.77,-3.08,;-.77,-1.54,;.56,-.77,;.56,.77,;1.9,-1.54,;3.23,-.77,;4.56,-1.54,;5.9,-.77,;5.9,.77,;7.23,1.54,;8.57,.77,;9.34,-.56,;10.11,.77,;4.56,1.54,;3.23,.77,;-2.1,-.77,;-2.1,.77,;-3.44,1.54,;-4.77,.77,;-6.1,1.54,;-6.1,3.08,;-7.44,3.85,;-4.77,3.85,;-3.44,3.08,;-3.44,-1.54,)|
Show InChI InChI=1S/C24H40N6O2/c1-2-3-12-25-24-26-15-21(22(29-24)27-18-6-8-20(31)9-7-18)23(32)28-19-10-13-30(14-11-19)16-17-4-5-17/h15,17-20,31H,2-14,16H2,1H3,(H,28,32)(H2,25,26,27,29)/t18-,20-
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 300n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))		BDBM50602485
PNG
(CHEMBL5171919)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:23.23,wD:26.27,(2.87,-11.2,;4.2,-10.43,;5.54,-11.2,;6.87,-10.43,;8.2,-11.2,;9.54,-10.43,;10.87,-11.2,;12.21,-10.43,;12.2,-8.88,;13.54,-8.11,;13.53,-6.57,;14.87,-8.87,;16.2,-8.1,;17.54,-8.87,;18.86,-8.1,;18.87,-6.56,;20.2,-5.79,;21.53,-6.56,;22.87,-5.79,;17.53,-5.79,;16.19,-6.56,;10.87,-8.12,;10.86,-6.58,;9.53,-5.81,;8.2,-6.58,;6.87,-5.81,;6.86,-4.27,;5.53,-3.5,;8.2,-3.5,;9.53,-4.27,;9.54,-8.89,)|
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n/an/a 390n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor TYRO3


(Homo sapiens (Human))		BDBM50602486
PNG
(CHEMBL5196154)
Show SMILES CCCCNc1ncc(C(=O)NC2CCN(CCCF)CC2)c(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:24.24,wD:27.28,(26.44,-12.6,;27.77,-11.83,;29.1,-12.6,;30.44,-11.83,;31.77,-12.6,;33.11,-11.83,;34.44,-12.6,;35.78,-11.83,;35.77,-10.28,;37.1,-9.51,;37.1,-7.97,;38.44,-10.27,;39.77,-9.5,;41.1,-10.27,;42.43,-9.5,;42.43,-7.96,;43.77,-7.19,;45.1,-7.96,;46.43,-7.19,;47.77,-7.96,;41.1,-7.19,;39.76,-7.96,;34.44,-9.52,;34.43,-7.98,;33.1,-7.21,;31.77,-7.98,;30.43,-7.21,;30.43,-5.67,;29.1,-4.9,;31.77,-4.9,;33.1,-5.67,;33.11,-10.29,)|
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n/an/a 400n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113822
BindingDB Entry DOI: 10.7270/Q2TX3KFC
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 6.10E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 8.80E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
L-lactate dehydrogenase B chain


(Homo sapiens (Human))		BDBM23251
PNG
(1,2,5-Thiadiazole, TDA1 | 4-hydroxy-1,2,5-thiadiaz...)
Show SMILES OC(=O)c1ns[nH]c1=O
Show InChI InChI=1S/C3H2N2O3S/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
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n/an/a 1.03E+4n/an/an/an/an/an/a



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM23243
PNG
(1,2(1,5)-Isoxazole, IOA2 | 4-hydroxy-1,2-oxazole-3...)
Show SMILES OC(=O)c1nocc1O
Show InChI InChI=1S/C4H3NO4/c6-2-1-9-5-3(2)4(7)8/h1,6H,(H,7,8)
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n/an/a 1.60E+4n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 2.40E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using DEF substrate

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using DEF substrate

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 3.90E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50056923
PNG
((+)-usnic acid | (9bR)-2,6-diacetyl-3,7,9-trihydro...)
Show SMILES CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O |r,t:6|
Show InChI InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m0/s1
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n/an/a 4.70E+4n/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI using 2-dodecenoyl-CoA as substrate at pH 8

J Nat Prod 76: 1064-70 (2013)


Article DOI: 10.1021/np400083k
BindingDB Entry DOI: 10.7270/Q2S75K77
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 5.20E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 5.40E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
L-lactate dehydrogenase B chain


(Homo sapiens (Human))		BDBM23242
PNG
(1,2(1,5)-Isoxazole, IOA1 | 3-hydroxy-1,2-oxazole-4...)
Show SMILES OC(=O)c1co[nH]c1=O
Show InChI InChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)
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n/an/a 5.40E+4n/an/an/an/an/an/a



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 5.80E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 6.20E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 6.40E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
L-lactate dehydrogenase B chain


(Homo sapiens (Human))		BDBM23232
PNG
(1,2,5-oxadiazole, OXD1 | 4-hydroxy-1,2,5-oxadiazol...)
Show SMILES OC(=O)c1no[nH]c1=O
Show InChI InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
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n/an/a 7.21E+4n/an/an/an/an/an/a



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 7.50E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM23250
PNG
(1,2(1,5)-Isoxazole, IOA9 | 4-hydroxy-1,2-oxazole-3...)
Show SMILES OC(=O)c1noc(C(O)=O)c1O
Show InChI InChI=1S/C5H3NO6/c7-2-1(4(8)9)6-12-3(2)5(10)11/h7H,(H,8,9)(H,10,11)
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n/an/a 8.10E+4n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50478424
PNG
(Vulpinic Acid)
Show SMILES COC(=O)C(=C1\OC(=O)C(=C1O)c1ccccc1)\c1ccccc1 |c:9|
Show InChI InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+
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n/an/a 8.40E+4n/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI using 2-dodecenoyl-CoA as substrate at pH 8

J Nat Prod 76: 1064-70 (2013)


Article DOI: 10.1021/np400083k
BindingDB Entry DOI: 10.7270/Q2S75K77
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 8.50E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50491952
PNG
(EVERNIC ACID)
Show SMILES COc1cc(C)c(C(=O)Oc2cc(C)c(C(O)=O)c(O)c2)c(O)c1
Show InChI InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)
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n/an/a 9.00E+4n/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI using 2-dodecenoyl-CoA as substrate at pH 8

J Nat Prod 76: 1064-70 (2013)


Article DOI: 10.1021/np400083k
BindingDB Entry DOI: 10.7270/Q2S75K77
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM23258
PNG
(1H-1,2,3-triazole-5-carboxylic acid | Triazole, TR...)
Show SMILES OC(=O)c1cnn[nH]1
Show InChI InChI=1S/C3H3N3O2/c7-3(8)2-1-4-6-5-2/h1H,(H,7,8)(H,4,5,6)
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n/an/a 9.80E+4n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM23244
PNG
(1,2(1,5)-Isoxazole, IOA3 | 3-hydroxy-5-methyl-1,2-...)
Show SMILES Cc1o[nH]c(=O)c1C(O)=O
Show InChI InChI=1S/C5H5NO4/c1-2-3(5(8)9)4(7)6-10-2/h1H3,(H,6,7)(H,8,9)
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n/an/a>1.00E+5n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM23245
PNG
(1,2(1,5)-Isoxazole, IOA4 | 2-methyl-3-oxo-2,3-dihy...)
Show SMILES Cn1occ(C(O)=O)c1=O
Show InChI InChI=1S/C5H5NO4/c1-6-4(7)3(2-10-6)5(8)9/h2H,1H3,(H,8,9)
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n/an/a>1.00E+5n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
L-lactate dehydrogenase


(Plasmodium falciparum)		BDBM23246
PNG
(1,2(1,5)-Isoxazole, IOA5 | 3-methoxy-1,2-oxazole-4...)
Show SMILES COc1nocc1C(O)=O
Show InChI InChI=1S/C5H5NO4/c1-9-4-3(5(7)8)2-10-6-4/h2H,1H3,(H,7,8)
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n/an/a>1.00E+5n/an/an/an/a7.525



University of Bristol



Assay Description
An LDH enzymatic assay developed for high throughput format was used. The dehydrogenase reaction was run in the lactate to pyruvate direction and cou...

J Biol Chem 279: 31429-39 (2004)


Article DOI: 10.1074/jbc.M402433200
BindingDB Entry DOI: 10.7270/Q2CR5RN4
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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