Compile Data Set for Download or QSAR

Found 84 hits Enz. Inhib. hit(s) with all data for entry = 1861   

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))	BDBM345099 (4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(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	0.0700	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))	BDBM345082 (4-{[(2R)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.140	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))	BDBM345057 (4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.160	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))	BDBM345105 (4-[(2-{5-[3-chloro-2- fluoro-6-(1H-tetrazol-1- yl)...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C25H20ClFN6O4/c26-19-8-10-21(32-13-28-30-31-32)22(23(19)27)16-5-9-20(33(37)12-16)18(11-14-1-2-14)24(34)29-17-6-3-15(4-7-17)25(35)36/h3-10,12-14,18H,1-2,11H2,(H,29,34)(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	0.190	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))	BDBM345061 (2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- oxi...) Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1)-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.240	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))	BDBM345063 (4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.260	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))	BDBM345078 (2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...) Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(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	0.290	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))	BDBM345103 (4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...) Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)ccc1C(O)=O Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(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	0.460	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))	BDBM345076 (4-{[(2R)-2-{5-[5-chloro- 2-(1,3-oxazol-5- yl)pheny...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1 |r| Show InChI InChI=1S/C30H22ClN3O5/c31-22-9-12-24(28-16-32-18-39-28)25(15-22)21-8-13-27(34(38)17-21)26(14-19-4-2-1-3-5-19)29(35)33-23-10-6-20(7-11-23)30(36)37/h1-13,15-18,26H,14H2,(H,33,35)(H,36,37)/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.520	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	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
Kallikrein-1 (Homo sapiens (Human))	BDBM345078 (2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...) Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	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))	BDBM345072 (4-[(2-{5-[5-chloro-2- (1H-tetrazol-1- yl)phenyl]-1...) Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C30H29ClN6O4/c31-22-7-9-25(36-19-32-34-35-36)23(17-22)21-6-8-26(37(41)18-21)24(16-20-4-2-1-3-5-20)27(38)33-30-13-10-29(11-14-30,12-15-30)28(39)40/h1-9,17-19,24H,10-16H2,(H,33,38)(H,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.760	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))	BDBM345057 (4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	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))	BDBM345061 (2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- oxi...) Show SMILES Clc1ccc(c(c1)-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1)-n1cnnn1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.90	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	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
Coagulation factor XI (Homo sapiens (Human))	BDBM345086 (3-chloro-4-[(2-{5-[5- chloro-2-(1H-tetrazol-1- yl)...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)c(Cl)c1 Show InChI InChI=1S/C25H20Cl2N6O4/c26-17-5-8-22(32-13-28-30-31-32)18(11-17)16-4-7-23(33(37)12-16)19(9-14-1-2-14)24(34)29-21-6-3-15(25(35)36)10-20(21)27/h3-8,10-14,19H,1-2,9H2,(H,29,34)(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	3.37	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))	BDBM345063 (4-{[(2R)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.40	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))	BDBM345059 (4-({(2R)-2-[5-(3-chloro- 2,6-difluorophenyl)-1- ox...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1 |r| Show InChI InChI=1S/C27H19ClF2N2O4/c28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h1-13,15,20H,14H2,(H,31,33)(H,34,35)/t20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.63	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))	BDBM345074 (US9783530, 19 | US9783530, 20 | methyl {4-[(2-{5-[...) Show SMILES COC(=O)NC12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C31H32ClN7O3/c1-42-29(41)36-31-14-11-30(12-15-31,13-16-31)35-28(40)25(17-21-5-3-2-4-6-21)26-9-7-22(19-33-26)24-18-23(32)8-10-27(24)39-20-34-37-38-39/h2-10,18-20,25H,11-17H2,1H3,(H,35,40)(H,36,41)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.10	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))	BDBM345084 (4-({2-[5-(3-chloro-6- cyano-2-fluorophenyl)-1- oxi...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C#N)cc1 Show InChI InChI=1S/C25H19ClFN3O4/c26-20-9-5-16(12-28)22(23(20)27)17-6-10-21(30(34)13-17)19(11-14-1-2-14)24(31)29-18-7-3-15(4-8-18)25(32)33/h3-10,13-14,19H,1-2,11H2,(H,29,31)(H,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.24	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))	BDBM345108 (4-[(2-{5-[5-chloro-2-(1H- 1,2,3-triazol-1-yl)pheny...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[nH+]2)-c2cc(Cl)ccc2-n2ccnn2)cc1 Show InChI InChI=1S/C26H22ClN5O3/c27-19-6-10-24(32-12-11-29-31-32)21(14-19)18-5-9-23(28-15-18)22(13-16-1-2-16)25(33)30-20-7-3-17(4-8-20)26(34)35/h3-12,14-16,22H,1-2,13H2,(H,30,33)(H,34,35)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.70	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))	BDBM345089 (4-[(2-{5-[5-chloro-2-(1,3- oxazol-5-yl)phenyl]-1- ...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2cnco2)cc1 Show InChI InChI=1S/C27H22ClN3O5/c28-19-6-9-21(25-13-29-15-36-25)22(12-19)18-5-10-24(31(35)14-18)23(11-16-1-2-16)26(32)30-20-7-3-17(4-8-20)27(33)34/h3-10,12-16,23H,1-2,11H2,(H,30,32)(H,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.65	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))	BDBM345080 (2-(1-((4-carboxyphenyl)amino)-1-oxo-3-phenylpropan...) Show SMILES Cc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)ccc(Cl)c1F |(-2.57,11.9,;-2.57,10.36,;-1.24,9.59,;-1.24,8.05,;.09,7.28,;.09,5.74,;1.43,4.97,;2.76,5.74,;4.1,4.98,;4.1,3.44,;2.76,2.66,;1.43,3.43,;1.43,8.05,;1.43,9.59,;2.76,7.28,;4.1,8.05,;4.1,9.59,;5.43,10.36,;6.81,9.62,;6.76,8.05,;5.43,7.28,;8.14,10.39,;8.14,11.93,;9.48,9.62,;-2.57,7.28,;-2.57,5.74,;-3.91,8.05,;-3.91,9.59,;-5.24,10.36,;-5.24,11.9,;-3.91,12.67,;-6.57,12.67,;-7.91,11.9,;-7.91,10.36,;-9.24,9.59,;-6.57,9.59,;-6.57,8.05,)| Show InChI InChI=1S/C28H21ClF2N2O4/c1-16-13-24(33(37)15-21(16)25-23(30)12-11-22(29)26(25)31)20(14-17-5-3-2-4-6-17)27(34)32-19-9-7-18(8-10-19)28(35)36/h2-13,15,20H,14H2,1H3,(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	8.32	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))	BDBM345097 (4-{[2-(5-{5-chloro-2-[4- (hydroxymethyl)-1H-1,2,3-...) Show SMILES OCc1cn(nn1)-c1ccc(Cl)cc1-c1ccc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])c1 Show InChI InChI=1S/C27H24ClN5O5/c28-19-6-10-24(32-14-21(15-34)30-31-32)22(12-19)18-5-9-25(33(38)13-18)23(11-16-1-2-16)26(35)29-20-7-3-17(4-8-20)27(36)37/h3-10,12-14,16,23,34H,1-2,11,15H2,(H,29,35)(H,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.45	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))	BDBM345074 (US9783530, 19 | US9783530, 20 | methyl {4-[(2-{5-[...) Show SMILES COC(=O)NC12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C31H32ClN7O3/c1-42-29(41)36-31-14-11-30(12-15-31,13-16-31)35-28(40)25(17-21-5-3-2-4-6-21)26-9-7-22(19-33-26)24-18-23(32)8-10-27(24)39-20-34-37-38-39/h2-10,18-20,25H,11-17H2,1H3,(H,35,40)(H,36,41)/p+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9.20	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))	BDBM345078 (2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...) Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(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	9.39	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))	BDBM345062 (4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	14.2	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))	BDBM345101 (4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...) Show SMILES Cc1cc(ccc1NC(=O)C(CC1CC1)c1ccc(c[n+]1[O-])-c1cc(Cl)ccc1-n1cnnn1)C(O)=O Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-17(26(35)36)4-7-22(15)29-25(34)21(11-16-2-3-16)24-8-5-18(13-33(24)37)20-12-19(27)6-9-23(20)32-14-28-30-31-32/h4-10,12-14,16,21H,2-3,11H2,1H3,(H,29,34)(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	15.1	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))	BDBM345099 (4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17.6	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))	BDBM345099 (4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1F Show InChI InChI=1S/C25H20ClFN6O4/c26-16-4-8-22(32-13-28-30-31-32)19(10-16)15-3-7-23(33(37)12-15)20(9-14-1-2-14)24(34)29-17-5-6-18(25(35)36)21(27)11-17/h3-8,10-14,20H,1-2,9H2,(H,29,34)(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	18	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))	BDBM345059 (4-({(2R)-2-[5-(3-chloro- 2,6-difluorophenyl)-1- ox...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1 |r| Show InChI InChI=1S/C27H19ClF2N2O4/c28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h1-13,15,20H,14H2,(H,31,33)(H,34,35)/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18.2	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))	BDBM345069 (4-[({5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1- o...) Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[nH+]2)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C21H15ClN6O3/c22-15-4-8-19(28-12-24-26-27-28)18(9-15)14-3-7-17(23-11-14)10-20(29)25-16-5-1-13(2-6-16)21(30)31/h1-9,11-12H,10H2,(H,25,29)(H,30,31)/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18.6	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))	BDBM345093 (4-[(2-{5-[5-chloro-2- (trifluoromethoxy)phenyl]- 1...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2OC(F)(F)F)cc1 Show InChI InChI=1S/C25H20ClF3N2O5/c26-17-6-10-22(36-25(27,28)29)19(12-17)16-5-9-21(31(35)13-16)20(11-14-1-2-14)23(32)30-18-7-3-15(4-8-18)24(33)34/h3-10,12-14,20H,1-2,11H2,(H,30,32)(H,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18.9	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))	BDBM345082 (4-{[(2R)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	23.8	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))	BDBM345078 (2-(1-((4-Carboxyphenyl)amino)-1-oxo-3-phenylpropan...) Show SMILES COc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1cc(Cl)ccc1C#N Show InChI InChI=1S/C29H22ClN3O5/c1-38-27-15-26(33(37)17-25(27)23-14-21(30)10-7-20(23)16-31)24(13-18-5-3-2-4-6-18)28(34)32-22-11-8-19(9-12-22)29(35)36/h2-12,14-15,17,24H,13H2,1H3,(H,32,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	24.6	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
Kallikrein-1 (Homo sapiens (Human))	BDBM345105 (4-[(2-{5-[3-chloro-2- fluoro-6-(1H-tetrazol-1- yl)...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C25H20ClFN6O4/c26-19-8-10-21(32-13-28-30-31-32)22(23(19)27)16-5-9-20(33(37)12-16)18(11-14-1-2-14)24(34)29-17-6-3-15(4-7-17)25(35)36/h3-10,12-14,18H,1-2,11H2,(H,29,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	25.1	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))	BDBM345095 (4-[(2-{5-[2- (aminomethyl)-5- chlorophenyl]-1- oxi...) Show SMILES NCc1ccc(Cl)cc1-c1ccc(C(CC2CC2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])c1 Show InChI InChI=1S/C25H24ClN3O4/c26-19-7-3-17(13-27)21(12-19)18-6-10-23(29(33)14-18)22(11-15-1-2-15)24(30)28-20-8-4-16(5-9-20)25(31)32/h3-10,12,14-15,22H,1-2,11,13,27H2,(H,28,30)(H,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	30.6	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))	BDBM345056 (4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	32.7	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))	BDBM345083 (4-{[(2S)-2-{5-[5-chloro-2- (1H-tetrazol-1-yl)pheny...) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C25H21ClN6O4/c26-18-6-10-22(31-14-27-29-30-31)20(12-18)17-5-9-23(32(36)13-17)21(11-15-1-2-15)24(33)28-19-7-3-16(4-8-19)25(34)35/h3-10,12-15,21H,1-2,11H2,(H,28,33)(H,34,35)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	37	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))	BDBM345080 (2-(1-((4-carboxyphenyl)amino)-1-oxo-3-phenylpropan...) Show SMILES Cc1cc(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)[n+]([O-])cc1-c1c(F)ccc(Cl)c1F |(-2.57,11.9,;-2.57,10.36,;-1.24,9.59,;-1.24,8.05,;.09,7.28,;.09,5.74,;1.43,4.97,;2.76,5.74,;4.1,4.98,;4.1,3.44,;2.76,2.66,;1.43,3.43,;1.43,8.05,;1.43,9.59,;2.76,7.28,;4.1,8.05,;4.1,9.59,;5.43,10.36,;6.81,9.62,;6.76,8.05,;5.43,7.28,;8.14,10.39,;8.14,11.93,;9.48,9.62,;-2.57,7.28,;-2.57,5.74,;-3.91,8.05,;-3.91,9.59,;-5.24,10.36,;-5.24,11.9,;-3.91,12.67,;-6.57,12.67,;-7.91,11.9,;-7.91,10.36,;-9.24,9.59,;-6.57,9.59,;-6.57,8.05,)| Show InChI InChI=1S/C28H21ClF2N2O4/c1-16-13-24(33(37)15-21(16)25-23(30)12-11-22(29)26(25)31)20(14-17-5-3-2-4-6-17)27(34)32-19-9-7-18(8-10-19)28(35)36/h2-13,15,20H,14H2,1H3,(H,32,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	42.3	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))	BDBM345070 (4-({2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopy...) Show SMILES OC(=O)C12CCC(CC1)(CC2)NC(=O)C(Cc1ccccc1)c1ccc(c[nH+]1)-c1c(F)ccc(Cl)c1F Show InChI InChI=1S/C29H27ClF2N2O3/c30-21-7-8-22(31)24(25(21)32)19-6-9-23(33-17-19)20(16-18-4-2-1-3-5-18)26(35)34-29-13-10-28(11-14-29,12-15-29)27(36)37/h1-9,17,20H,10-16H2,(H,34,35)(H,36,37)/p+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	45	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))	BDBM345098 (4-[(2-{5-[5-chloro-2-(1,3- thiazol-2-yl)phenyl]-1-...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-c2nccs2)cc1 Show InChI InChI=1S/C27H22ClN3O4S/c28-19-6-9-21(26-29-11-12-36-26)22(14-19)18-5-10-24(31(35)15-18)23(13-16-1-2-16)25(32)30-20-7-3-17(4-8-20)27(33)34/h3-12,14-16,23H,1-2,13H2,(H,30,32)(H,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	53.6	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))	BDBM345103 (4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...) Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)ccc1C(O)=O Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(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	57	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))	BDBM345062 (4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc(F)cc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C28H20ClFN6O4/c29-20-6-12-25(35-16-31-33-34-35)23(14-20)19-5-11-26(36(40)15-19)24(13-17-1-7-21(30)8-2-17)27(37)32-22-9-3-18(4-10-22)28(38)39/h1-12,14-16,24H,13H2,(H,32,37)(H,38,39)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	67.1	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))	BDBM345084 (4-({2-[5-(3-chloro-6- cyano-2-fluorophenyl)-1- oxi...) Show SMILES OC(=O)c1ccc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C#N)cc1 Show InChI InChI=1S/C25H19ClFN3O4/c26-20-9-5-16(12-28)22(23(20)27)17-6-10-21(30(34)13-17)19(11-14-1-2-14)24(31)29-18-7-3-15(4-8-18)25(32)33/h3-10,13-14,19H,1-2,11H2,(H,29,31)(H,32,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	80.4	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))	BDBM345056 (4-{[(2S)-2-{5-[5-chloro- 2-(1H-tetrazol-1- yl)phen...) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)cc1 |r| Show InChI InChI=1S/C28H21ClN6O4/c29-21-9-13-25(34-17-30-32-33-34)23(15-21)20-8-12-26(35(39)16-20)24(14-18-4-2-1-3-5-18)27(36)31-22-10-6-19(7-11-22)28(37)38/h1-13,15-17,24H,14H2,(H,31,36)(H,37,38)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	83.1	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))	BDBM345103 (4-[(2-{5-[5-chloro-2-(1H- tetrazol-1-yl)phenyl]-1-...) Show SMILES Cc1cc(NC(=O)C(CC2CC2)c2ccc(c[n+]2[O-])-c2cc(Cl)ccc2-n2cnnn2)ccc1C(O)=O Show InChI InChI=1S/C26H23ClN6O4/c1-15-10-19(6-7-20(15)26(35)36)29-25(34)22(11-16-2-3-16)24-8-4-17(13-33(24)37)21-12-18(27)5-9-23(21)32-14-28-30-31-32/h4-10,12-14,16,22H,2-3,11H2,1H3,(H,29,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	83.1	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 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))	BDBM345064 (4-({[5-(3-chloro-2,6- difluorophenyl)-1- oxidopyri...) Show SMILES OC(=O)c1ccc(NC(=O)Cc2ccc(c[n+]2[O-])-c2c(F)ccc(Cl)c2F)cc1 Show InChI InChI=1S/C20H13ClF2N2O4/c21-15-7-8-16(22)18(19(15)23)12-3-6-14(25(29)10-12)9-17(26)24-13-4-1-11(2-5-13)20(27)28/h1-8,10H,9H2,(H,24,26)(H,27,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	89.2	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))	BDBM345060 (2-[5-(3-chloro-2,6- difluorophenyl)-1- oxidopyridi...) Show SMILES Fc1ccc(Cl)c(F)c1-c1ccc([nH+]c1)C(Cc1ccccc1)C(=O)Nc1ccc2cn[nH]c2c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	91.4	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

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