BDBM345096 4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3- triazol-1-yl]phenyl}-1- oxidopyridin-2-yl)-3- cyclopropylpropanoyl] amino}benzoic acid::US9783530, 41::US9783530, 51::US9783530, 52

SMILES: OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1

InChI Key: InChIKey=YXHAGUGRTPADHH-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 345096   

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))	BDBM345096 (4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1 Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...				US Patent US9783530 (2017) BindingDB Entry DOI: 10.7270/Q2N87CXK
					More data for this Ligand-Target Pair
Kallikrein 1 (Homo sapiens (Human))	BDBM345096 (4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1 Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	363	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...				US Patent US9783530 (2017) BindingDB Entry DOI: 10.7270/Q2N87CXK
					More data for this Ligand-Target Pair
Kallikrein 1 (Homo sapiens (Human))	BDBM345096 (4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1 Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	85.6	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Kallikrein determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; Fishe...				US Patent US9783530 (2017) BindingDB Entry DOI: 10.7270/Q2N87CXK
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM345096 (4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1 Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.680	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...				US Patent US9783530 (2017) BindingDB Entry DOI: 10.7270/Q2N87CXK
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM345096 (4-{[2-(5-{5-chloro-2-[4- (difluoromethyl)-1H-1,2,3...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cc(nn2)C(F)F)cc1 Show InChI InChI=1S/C27H22ClF2N5O4/c28-18-6-10-23(34-14-22(25(29)30)32-33-34)20(12-18)17-5-9-24(35(39)13-17)21(11-15-1-2-15)26(36)31-19-7-3-16(4-8-19)27(37)38/h3-10,12-15,21,25H,1-2,11H2,(H,31,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	181	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 150 mM NaCl, 5 mM CaCl2, and 0.1% PEG 8000 (polyethylene glycol; JT Ba...				US Patent US9783530 (2017) BindingDB Entry DOI: 10.7270/Q2N87CXK
					More data for this Ligand-Target Pair