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PubMed code 31413791

Compile data set for download or QSAR
Found 12 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517061
PNG
(CHEMBL4467131)
Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccc(OC(F)F)c(c1)-c1ccncc1
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.00280n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517065
PNG
(CHEMBL4550594)
Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccc(OC(F)F)c(c1)-c1cccnc1
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.330n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517069
PNG
(CHEMBL4449652)
Show SMILES CCC(F)(F)c1cccc(NC(=O)C2C(C)=NN(C2=O)c2ccc(OC)cc2)c1
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.463n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517059
PNG
(CHEMBL4535842)
Show SMILES COc1ccc(cc1OC)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517058
PNG
(CHEMBL4473187)
Show SMILES COc1ccc(cc1-c1ncco1)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517068
PNG
(CHEMBL4463979)
Show SMILES COC(=O)c1cccc(c1)N1N=C(C)C(C(=O)Nc2cccc(c2)-c2ccco2)C1=O
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.10n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517060
PNG
(CHEMBL4560160)
Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccc(OC(F)F)cc1
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.70n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517064
PNG
(CHEMBL4548954)
Show SMILES COc1ccc(cc1)N1N=C(C)C(C(=O)Nc2cccc(c2)-c2ccco2)C1=O
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.20n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517066
PNG
(CHEMBL4476365)
Show SMILES COc1ccc(cn1)N1N=C(C)C(C(=O)Nc2cccc(c2)-c2ccco2)C1=O
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.90n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517062
PNG
(CHEMBL4466204)
Show SMILES CC1=NN(C(=O)C1C(=O)Nc1cccc(c1)C(C)(F)F)c1ccccc1
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517063
PNG
(CHEMBL4539904)
Show SMILES COc1ccc(cc1)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.5n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
Acetyl-coenzyme A synthetase, cytoplasmic


(Homo sapiens)
BDBM50517067
PNG
(CHEMBL4437243)
Show SMILES COc1ccc(cn1)N1N=C(C)C(C(=O)Nc2cccc(c2)C(C)(F)F)C1=O
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
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5n/an/an/an/an/an/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
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%