BDBM304212 2-(1-((4- carboxyphenyl)amino)-3-(2- methylcyclobutyl)-1- oxopropan-2-yl)-5-(3- chloro-6-(difluoromethoxy)- 2-fluorophenyl)pyridine 1- oxide::US10143681, Example 103::US10143681, Example 104::US10143681, Example 105::US10143681, Example 106

SMILES: CC1CCC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F

InChI Key: InChIKey=XJVNYKZAWRFCKD-UHFFFAOYSA-N

Data: 6 IC50

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 6 hits for monomerid = 304212   

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))	BDBM304212 (2-(1-((4- carboxyphenyl)amino)-3-(2- methylcyclobu...) Show SMILES CC1CCC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	153	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
Coagulation factor XI (Homo sapiens (Human))	BDBM304212 (2-(1-((4- carboxyphenyl)amino)-3-(2- methylcyclobu...) Show SMILES CC1CCC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.00E+3	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))	BDBM304212 (2-(1-((4- carboxyphenyl)amino)-3-(2- methylcyclobu...) Show SMILES CC1CCC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	59.9	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
Plasma kallikrein (Homo sapiens (Human))	BDBM304212 (2-(1-((4- carboxyphenyl)amino)-3-(2- methylcyclobu...) Show SMILES CC1CCC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15.7	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))	BDBM304212 (2-(1-((4- carboxyphenyl)amino)-3-(2- methylcyclobu...) Show SMILES CC1CCC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.79	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
Coagulation factor XI (Homo sapiens (Human))	BDBM304212 (2-(1-((4- carboxyphenyl)amino)-3-(2- methylcyclobu...) Show SMILES CC1CCC1CC(C(=O)Nc1ccc(cc1)C(O)=O)c1ccc(c[n+]1[O-])-c1c(F)c(Cl)ccc1OC(F)F |$;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;$| Show InChI InChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.610	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