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PubMed code 28129980

Compile data set for download or QSAR
Found 4 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
ATP-citrate synthase


(Homo sapiens (Human))		BDBM50209010
PNG
(3,5-dichloro-2-hydroxy-N-(4-methoxy-biphenyl-3-yl)...)
Show SMILES COc1ccc(cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O)-c1ccccc1
Show InChI InChI=1S/C19H15Cl2NO4S/c1-26-17-8-7-13(12-5-3-2-4-6-12)9-16(17)22-27(24,25)18-11-14(20)10-15(21)19(18)23/h2-11,22-23H,1H3
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MCE
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UniChem
Article
PubMed
n/an/a 377n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate by ADP-Glo luminescence assay

Bioorg Med Chem Lett 27: 929-935 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.001
BindingDB Entry DOI: 10.7270/Q2MP55HS
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))		BDBM50234436
PNG
(CHEMBL4094117)
Show SMILES CCCc1cc2c(cc(=O)oc2cc1OCc1cc(oc1C)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C25H22O6/c1-3-7-17-10-20-19(16-8-5-4-6-9-16)12-24(26)31-22(20)13-21(17)29-14-18-11-23(25(27)28)30-15(18)2/h4-6,8-13H,3,7,14H2,1-2H3,(H,27,28)
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n/an/a 4.10E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate by ADP-Glo luminescence assay

Bioorg Med Chem Lett 27: 929-935 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.001
BindingDB Entry DOI: 10.7270/Q2MP55HS
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))		BDBM50234438
PNG
(CHEMBL4072433)
Show SMILES Cc1oc(cc1COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(O)=O
Show InChI InChI=1S/C24H20O6/c1-14-19-9-8-18(28-13-17-11-22(23(25)26)29-15(17)2)12-21(19)30-24(27)20(14)10-16-6-4-3-5-7-16/h3-9,11-12H,10,13H2,1-2H3,(H,25,26)
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n/an/a 1.19E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate by ADP-Glo luminescence assay

Bioorg Med Chem Lett 27: 929-935 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.001
BindingDB Entry DOI: 10.7270/Q2MP55HS
More data for this
Ligand-Target Pair
ATP-citrate synthase


(Homo sapiens (Human))		BDBM50234437
PNG
(CHEMBL4061755)
Show SMILES CCc1ccc(cc1)S(=O)(=O)Nc1cc2c(C(O)=O)c(C)oc2c2ccccc12
Show InChI InChI=1S/C22H19NO5S/c1-3-14-8-10-15(11-9-14)29(26,27)23-19-12-18-20(22(24)25)13(2)28-21(18)17-7-5-4-6-16(17)19/h4-12,23H,3H2,1-2H3,(H,24,25)
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n/an/a 1.38E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate by ADP-Glo luminescence assay

Bioorg Med Chem Lett 27: 929-935 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.001
BindingDB Entry DOI: 10.7270/Q2MP55HS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%