null

SMILES: COc1cc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)c(Cl)ccc1OC(F)F

InChI Key: InChIKey=OUALKAWDVQPBGH-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 304179   

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
Coagulation factor XI (Homo sapiens (Human))	BDBM304179 (2-(1-((4-carboxyphenyl)amino)- 3-cyclopropyl-1-oxo...) Show SMILES COc1cc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;$,(-5.33,3.18,;-5.33,1.64,;-4,.87,;-2.67,1.64,;-1.33,.87,;,1.64,;,3.18,;1.33,3.95,;2.87,3.95,;2.1,5.29,;1.33,.87,;1.33,-.67,;2.67,1.64,;4,.87,;4,-.67,;5.33,-1.44,;6.67,-.67,;6.67,.87,;5.33,1.64,;8,-1.44,;8,-2.98,;9.34,-.67,;-1.33,-.67,;,-1.44,;-2.67,-1.44,;-4,-.67,;-5.33,-1.44,;-5.33,-2.98,;-4,-3.75,;-6.67,-3.75,;-6.67,-5.29,;-8,-2.98,;-8,-1.44,;-6.67,-.67,;-6.67,.87,;-8,1.64,;-8,3.18,;-9.34,.87,)| Show InChI InChI=1S/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...				US Patent US10143681 (2018) BindingDB Entry DOI: 10.7270/Q2348NG3
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM304179 (2-(1-((4-carboxyphenyl)amino)- 3-cyclopropyl-1-oxo...) Show SMILES COc1cc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;$,(-5.33,3.18,;-5.33,1.64,;-4,.87,;-2.67,1.64,;-1.33,.87,;,1.64,;,3.18,;1.33,3.95,;2.87,3.95,;2.1,5.29,;1.33,.87,;1.33,-.67,;2.67,1.64,;4,.87,;4,-.67,;5.33,-1.44,;6.67,-.67,;6.67,.87,;5.33,1.64,;8,-1.44,;8,-2.98,;9.34,-.67,;-1.33,-.67,;,-1.44,;-2.67,-1.44,;-4,-.67,;-5.33,-1.44,;-5.33,-2.98,;-4,-3.75,;-6.67,-3.75,;-6.67,-5.29,;-8,-2.98,;-8,-1.44,;-6.67,-.67,;-6.67,.87,;-8,1.64,;-8,3.18,;-9.34,.87,)| Show InChI InChI=1S/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...				US Patent US10143681 (2018) BindingDB Entry DOI: 10.7270/Q2348NG3
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM304179 (2-(1-((4-carboxyphenyl)amino)- 3-cyclopropyl-1-oxo...) Show SMILES COc1cc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;$,(-5.33,3.18,;-5.33,1.64,;-4,.87,;-2.67,1.64,;-1.33,.87,;,1.64,;,3.18,;1.33,3.95,;2.87,3.95,;2.1,5.29,;1.33,.87,;1.33,-.67,;2.67,1.64,;4,.87,;4,-.67,;5.33,-1.44,;6.67,-.67,;6.67,.87,;5.33,1.64,;8,-1.44,;8,-2.98,;9.34,-.67,;-1.33,-.67,;,-1.44,;-2.67,-1.44,;-4,-.67,;-5.33,-1.44,;-5.33,-2.98,;-4,-3.75,;-6.67,-3.75,;-6.67,-5.29,;-8,-2.98,;-8,-1.44,;-6.67,-.67,;-6.67,.87,;-8,1.64,;-8,3.18,;-9.34,.87,)| Show InChI InChI=1S/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine...				US Patent US10143681 (2018) BindingDB Entry DOI: 10.7270/Q2348NG3
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM304179 (2-(1-((4-carboxyphenyl)amino)- 3-cyclopropyl-1-oxo...) Show SMILES COc1cc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;$,(-5.33,3.18,;-5.33,1.64,;-4,.87,;-2.67,1.64,;-1.33,.87,;,1.64,;,3.18,;1.33,3.95,;2.87,3.95,;2.1,5.29,;1.33,.87,;1.33,-.67,;2.67,1.64,;4,.87,;4,-.67,;5.33,-1.44,;6.67,-.67,;6.67,.87,;5.33,1.64,;8,-1.44,;8,-2.98,;9.34,-.67,;-1.33,-.67,;,-1.44,;-2.67,-1.44,;-4,-.67,;-5.33,-1.44,;-5.33,-2.98,;-4,-3.75,;-6.67,-3.75,;-6.67,-5.29,;-8,-2.98,;-8,-1.44,;-6.67,-.67,;-6.67,.87,;-8,1.64,;-8,3.18,;-9.34,.87,)| Show InChI InChI=1S/C26H22ClF3N2O6/c1-37-21-11-19(32(36)12-17(21)22-20(38-26(29)30)9-8-18(27)23(22)28)16(10-13-2-3-13)24(33)31-15-6-4-14(5-7-15)25(34)35/h4-9,11-13,16,26H,2-3,10H2,1H3,(H,31,33)(H,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The effectiveness of a compound of the present invention as an inhibitor of Kallikrein can be determined using a relevant purified serine protease, a...				US Patent US10143681 (2018) BindingDB Entry DOI: 10.7270/Q2348NG3
					More data for this Ligand-Target Pair