BDBM50250677 CHEMBL4100845::US10961200, Compound 52

SMILES: NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1

InChI Key: InChIKey=JXSFBKRZYZNXNV-UHFFFAOYSA-N

Data: 7 IC50  1 Kd  1 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50250677   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Lactate dehydrogenase B (LDHB) (Homo sapiens (Human))	BDBM50250677 (CHEMBL4100845 | US10961200, Compound 52) Show SMILES NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence...				J Med Chem 60: 9184-9204 (2017) Article DOI: 10.1021/acs.jmedchem.7b00941 BindingDB Entry DOI: 10.7270/Q2DJ5J28
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50250677 (CHEMBL4100845 | US10961200, Compound 52) Show SMILES NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Binding affinity to human His-tagged LDHA in presence of NADH by SPR assay				J Med Chem 60: 9184-9204 (2017) Article DOI: 10.1021/acs.jmedchem.7b00941 BindingDB Entry DOI: 10.7270/Q2DJ5J28
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50250677 (CHEMBL4100845 | US10961200, Compound 52) Show SMILES NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of wild type IDH1 (unknown origin) using isocitrate as substrate preincubated for 30 mins followed by substrate addition in presence of NA...				J Med Chem 60: 9184-9204 (2017) Article DOI: 10.1021/acs.jmedchem.7b00941 BindingDB Entry DOI: 10.7270/Q2DJ5J28
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50250677 (CHEMBL4100845 | US10961200, Compound 52) Show SMILES NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	983	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of LDH in human A673 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughput fl...				J Med Chem 60: 9184-9204 (2017) Article DOI: 10.1021/acs.jmedchem.7b00941 BindingDB Entry DOI: 10.7270/Q2DJ5J28
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50250677 (CHEMBL4100845 | US10961200, Compound 52) Show SMILES NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES; VANDERBILT UNIVERSITY; THE UAB RESEARCH FOUNDATION; THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA US Patent					Assay Description Test compounds were placed in a Greiner Bio-One (Monroe, N.C.) 1536-well black solid bottom assay plate. 200 millimolar (mM) Tris HCl, pH 7.4, 100 mi...				US Patent US10961200 (2021)
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50250677 (CHEMBL4100845 | US10961200, Compound 52) Show SMILES NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.34E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of LDH in human MIAPaCa2 cells assessed as reduction in lactate production preincubated for 2 hrs measured after 30 mins by high throughpu...				J Med Chem 60: 9184-9204 (2017) Article DOI: 10.1021/acs.jmedchem.7b00941 BindingDB Entry DOI: 10.7270/Q2DJ5J28
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50250677 (CHEMBL4100845 | US10961200, Compound 52) Show SMILES NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin ba...				J Med Chem 60: 9184-9204 (2017) Article DOI: 10.1021/acs.jmedchem.7b00941 BindingDB Entry DOI: 10.7270/Q2DJ5J28
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50250677 (CHEMBL4100845 | US10961200, Compound 52) Show SMILES NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	250	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Stabilization of LDHA in human A673 cell lysate preincubated for 20 mins followed by incubation at 70 degreeC for 10 mins by cellular thermal shift a...				J Med Chem 60: 9184-9204 (2017) Article DOI: 10.1021/acs.jmedchem.7b00941 BindingDB Entry DOI: 10.7270/Q2DJ5J28
					More data for this Ligand-Target Pair
L-lactate dehydrogenase A chain (Homo sapiens (Human))	BDBM50250677 (CHEMBL4100845 | US10961200, Compound 52) Show SMILES NS(=O)(=O)c1ccc(Cc2c(nn(-c3nc(cs3)C(O)=O)c2C2CC2)-c2cccc(c2)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24N4O4S2/c30-39(36,37)23-13-9-18(10-14-23)15-24-26(22-8-4-7-21(16-22)19-5-2-1-3-6-19)32-33(27(24)20-11-12-20)29-31-25(17-38-29)28(34)35/h1-10,13-14,16-17,20H,11-12,15H2,(H,34,35)(H2,30,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
National Center for Advancing Translational Sciences Curated by ChEMBL					Assay Description Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescen...				J Med Chem 60: 9184-9204 (2017) Article DOI: 10.1021/acs.jmedchem.7b00941 BindingDB Entry DOI: 10.7270/Q2DJ5J28
					More data for this Ligand-Target Pair