BDBM50438912 CHEMBL1096283::MAT-POS-1e0c1c67-1::US9073941, 619::Walrycin B

SMILES: Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F

InChI Key: InChIKey=XRVMPTWWKLKLPB-UHFFFAOYSA-N

Data: 6 IC50  2 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 10 hits for monomerid = 50438912   

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
tyrosyl-DNA phosphodiesterase 2 (Homo sapiens (Human))	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	330	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins				J Med Chem 56: 6352-70 (2013) Article DOI: 10.1021/jm400568p BindingDB Entry DOI: 10.7270/Q2N017ZB
					More data for this Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1) (Homo sapiens (Human))	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of APE-1 (unknown origin) using double-stranded AP-site containing DNA as substrate after 30 mins by fluorescence assay				J Med Chem 56: 6352-70 (2013) Article DOI: 10.1021/jm400568p BindingDB Entry DOI: 10.7270/Q2N017ZB
					More data for this Ligand-Target Pair
Lipoamide Dehydrogenase (Lpd) (Mycobacterium tuberculosis)	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<40	n/a	n/a	n/a	n/a	7.0	n/a
Academia Sinica US Patent					Assay Description The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics sc...				US Patent US9073941 (2015) BindingDB Entry DOI: 10.7270/Q2HX1BGC
					More data for this Ligand-Target Pair
Pyruvate dehydrogenase (PDH) (Mycobacterium tuberculosis)	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	<40	n/a	n/a	n/a	n/a	7.0	n/a
Academia Sinica US Patent					Assay Description Mtb PDH (Lpd+DlaT+AceE) is provided by Dr. Bryk Ruslana. The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (...				US Patent US9073941 (2015) BindingDB Entry DOI: 10.7270/Q2HX1BGC
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars		n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.55E+3	n/a	n/a	n/a	n/a
National Institutes of Health					Assay Description SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...				bioRxiv (2020) Article DOI: 10.1101/2020.07.17.207019 BindingDB Entry DOI: 10.7270/Q20G3NJM
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars		n/a	n/a	9.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...				bioRxiv 2021: (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars		n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Israel Institution of Biological Research					Assay Description Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...				bioRxiv 2021: (2021)
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars		n/a	n/a	n/a	n/a	3.55E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM50438912 (CHEMBL1096283 | MAT-POS-1e0c1c67-1 | US9073941, 61...) Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health					Assay Description The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...				bioRxiv (2020) Article DOI: 10.1101/2020.07.17.207019 BindingDB Entry DOI: 10.7270/Q20G3NJM
					More data for this Ligand-Target Pair