Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50008243   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517061 (CHEMBL4467131) Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccc(OC(F)F)c(c1)-c1ccncc1 |t:1| Show InChI InChI=1S/C25H20F4N4O3/c1-14-21(22(34)31-17-5-3-4-16(12-17)25(2,28)29)23(35)33(32-14)18-6-7-20(36-24(26)27)19(13-18)15-8-10-30-11-9-15/h3-13,21,24H,1-2H3,(H,31,34)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.00280	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517065 (CHEMBL4550594) Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccc(OC(F)F)c(c1)-c1cccnc1 |t:1| Show InChI InChI=1S/C25H20F4N4O3/c1-14-21(22(34)31-17-7-3-6-16(11-17)25(2,28)29)23(35)33(32-14)18-8-9-20(36-24(26)27)19(12-18)15-5-4-10-30-13-15/h3-13,21,24H,1-2H3,(H,31,34)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517069 (CHEMBL4449652) Show SMILES CCC(F)(F)c1cccc(NC(=O)C2C(C)=NN(C2=O)c2ccc(OC)cc2)c1 |c:15| Show InChI InChI=1S/C21H21F2N3O3/c1-4-21(22,23)14-6-5-7-15(12-14)24-19(27)18-13(2)25-26(20(18)28)16-8-10-17(29-3)11-9-16/h5-12,18H,4H2,1-3H3,(H,24,27)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.463	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517059 (CHEMBL4535842) Show SMILES COc1ccc(cc1OC)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O |t:12| Show InChI InChI=1S/C21H21F2N3O4/c1-12-18(19(27)24-14-7-5-6-13(10-14)21(2,22)23)20(28)26(25-12)15-8-9-16(29-3)17(11-15)30-4/h5-11,18H,1-4H3,(H,24,27)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517058 (CHEMBL4473187) Show SMILES COc1ccc(cc1-c1ncco1)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O |t:16| Show InChI InChI=1S/C23H20F2N4O4/c1-13-19(20(30)27-15-6-4-5-14(11-15)23(2,24)25)22(31)29(28-13)16-7-8-18(32-3)17(12-16)21-26-9-10-33-21/h4-12,19H,1-3H3,(H,27,30)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517068 (CHEMBL4463979) Show SMILES COC(=O)c1cccc(c1)N1N=C(C)C(C(=O)Nc2cccc(c2)-c2ccco2)C1=O |t:12| Show InChI InChI=1S/C23H19N3O5/c1-14-20(21(27)24-17-8-3-6-15(12-17)19-10-5-11-31-19)22(28)26(25-14)18-9-4-7-16(13-18)23(29)30-2/h3-13,20H,1-2H3,(H,24,27)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517060 (CHEMBL4560160) Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccc(OC(F)F)cc1 |t:1| Show InChI InChI=1S/C20H17F4N3O3/c1-11-16(17(28)25-13-5-3-4-12(10-13)20(2,23)24)18(29)27(26-11)14-6-8-15(9-7-14)30-19(21)22/h3-10,16,19H,1-2H3,(H,25,28)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517064 (CHEMBL4548954) Show SMILES COc1ccc(cc1)N1N=C(C)C(C(=O)Nc2cccc(c2)-c2ccco2)C1=O |t:10| Show InChI InChI=1S/C22H19N3O4/c1-14-20(22(27)25(24-14)17-8-10-18(28-2)11-9-17)21(26)23-16-6-3-5-15(13-16)19-7-4-12-29-19/h3-13,20H,1-2H3,(H,23,26)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517066 (CHEMBL4476365) Show SMILES COc1ccc(cn1)N1N=C(C)C(C(=O)Nc2cccc(c2)-c2ccco2)C1=O |t:10| Show InChI InChI=1S/C21H18N4O4/c1-13-19(21(27)25(24-13)16-8-9-18(28-2)22-12-16)20(26)23-15-6-3-5-14(11-15)17-7-4-10-29-17/h3-12,19H,1-2H3,(H,23,26)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517062 (CHEMBL4466204) Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccccc1 |t:1| Show InChI InChI=1S/C19H17F2N3O2/c1-12-16(18(26)24(23-12)15-9-4-3-5-10-15)17(25)22-14-8-6-7-13(11-14)19(2,20)21/h3-11,16H,1-2H3,(H,22,25)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517063 (CHEMBL4539904) Show SMILES COc1ccc(cc1)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O |t:10| Show InChI InChI=1S/C20H19F2N3O3/c1-12-17(18(26)23-14-6-4-5-13(11-14)20(2,21)22)19(27)25(24-12)15-7-9-16(28-3)10-8-15/h4-11,17H,1-3H3,(H,23,26)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic (Homo sapiens)	BDBM50517067 (CHEMBL4437243) Show SMILES COc1ccc(cn1)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O |t:10| Show InChI InChI=1S/C19H18F2N4O3/c1-11-16(17(26)23-13-6-4-5-12(9-13)19(2,20)21)18(27)25(24-11)14-7-8-15(28-3)22-10-14/h4-10,16H,1-3H3,(H,23,26)	UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Usona Institute Curated by ChEMBL					Assay Description Inhibition of ACSS2 in human MDA-MB-468 cells assessed as 13C-acetate incorporation incubated for 5 hrs measured under hypoxic conditions by LCMS ana...				ACS Med Chem Lett 10: 1100-1101 (2019) Article DOI: 10.1021/acsmedchemlett.9b00295 BindingDB Entry DOI: 10.7270/Q2J969Q3
					More data for this Ligand-Target Pair