Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor XI' and Ligand = 'BDBM413861'   

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
Coagulation factor XI (Homo sapiens (Human))	BDBM413861 (2-{4-[5-Chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)p...) Show SMILES CCC(C(=O)Nc1ccc2nn(CCO)cc2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 Show InChI InChI=1S/C27H25Cl2N7O4/c1-3-22(27(39)30-18-5-6-21-16(10-18)13-34(32-21)8-9-37)35-14-24(40-2)20(12-26(35)38)19-11-17(28)4-7-23(19)36-15-25(29)31-33-36/h4-7,10-15,22,37H,3,8-9H2,1-2H3,(H,30,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description FXIa: Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting fin...				Citation and Details BindingDB Entry DOI: 10.7270/Q2W09935
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM413861 (2-{4-[5-Chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)p...) Show SMILES CCC(C(=O)Nc1ccc2nn(CCO)cc2c1)n1cc(OC)c(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 Show InChI InChI=1S/C27H25Cl2N7O4/c1-3-22(27(39)30-18-5-6-21-16(10-18)13-34(32-21)8-9-37)35-14-24(40-2)20(12-26(35)38)19-11-17(28)4-7-23(19)36-15-25(29)31-33-36/h4-7,10-15,22,37H,3,8-9H2,1-2H3,(H,30,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a...				US Patent US10421742 (2019) BindingDB Entry DOI: 10.7270/Q26M3967
					More data for this Ligand-Target Pair