BDBM104050 PDI inhibitor P13

SMILES: Fc1c(F)c(F)c(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c(F)c1F

InChI Key: InChIKey=CPRJMYSMJROGLW-ZDUSSCGKSA-N

Data: 1 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 104050   

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
Protein Disulfide-Isomerase (PDI) (Homo sapiens (Human))	BDBM104050 (PDI inhibitor P13) Show SMILES Fc1c(F)c(F)c(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c(F)c1F |r| Show InChI InChI=1S/C21H15F5N2O5S/c1-3-9-27-20(29)13(10-11-5-7-12(8-6-11)33-34(31,32)4-2)28-21(30)14-15(22)17(24)19(26)18(25)16(14)23/h1,4-8,13H,2,9-10H2,(H,27,29)(H,28,30)/t13-/m0/s1	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	2.50E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
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