Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2106   

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 IX (Homo sapiens (Human))	BDBM352469 (US9809545, 4Aa) Show SMILES Clc1ccc(c(c1)-c1ccn(C(Cc2ccccc2)c2nc(c[nH]2)-c2cccnc2)c(=O)c1)-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352460 (US9809545, 1Ef) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C28H21ClN6O4/c29-21-8-11-24(35-17-30-32-33-35)23(16-21)20-12-13-34(26(36)15-20)25(14-18-4-2-1-3-5-18)27(37)31-22-9-6-19(7-10-22)28(38)39/h1-13,15-17,25H,14H2,(H,31,37)(H,38,39)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352464 (US9809545, 3g) Show SMILES OC(=O)c1ccc2[nH]c(nc2c1)[C@H](Cc1ccccc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C28H20ClN7O3/c29-20-7-9-24(36-16-30-33-34-36)21(15-20)18-10-11-35(26(37)14-18)25(12-17-4-2-1-3-5-17)27-31-22-8-6-19(28(38)39)13-23(22)32-27/h1-11,13-16,25H,12H2,(H,31,32)(H,38,39)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352476 (US9809545, 4Cl) Show SMILES Fc1ccc(C[C@H](c2ncc([nH]2)-c2ccc(cc2)C#N)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C30H20ClFN8O/c31-23-7-10-27(40-18-35-37-38-40)25(15-23)22-11-12-39(29(41)14-22)28(13-19-3-8-24(32)9-4-19)30-34-17-26(36-30)21-5-1-20(16-33)2-6-21/h1-12,14-15,17-18,28H,13H2,(H,34,36)/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352466 (US9809545, 3Bd) Show SMILES OC(=O)c1ccc2[nH]c(nc2c1)[C@H](Cc1ccc(F)cc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C28H19ClFN7O3/c29-19-4-8-24(37-15-31-34-35-37)21(14-19)17-9-10-36(26(38)13-17)25(11-16-1-5-20(30)6-2-16)27-32-22-7-3-18(28(39)40)12-23(22)33-27/h1-10,12-15,25H,11H2,(H,32,33)(H,39,40)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352458 (US9809545, 1Bc) Show SMILES [O-][N+](=O)c1ccc(Cl)cc1-c1ccn(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2nnn[nH]2)c(=O)c1 Show InChI InChI=1S/C27H20ClN7O4/c28-20-8-11-23(35(38)39)22(16-20)19-12-13-34(25(36)15-19)24(14-17-4-2-1-3-5-17)27(37)29-21-9-6-18(7-10-21)26-30-32-33-31-26/h1-13,15-16,24H,14H2,(H,29,37)(H,30,31,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352478 (US9809545, 5b) Show SMILES OP(O)(=O)c1ccc2[nH]c(nc2c1)[C@H](Cc1ccc(F)cc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C27H20ClFN7O4P/c28-18-3-8-24(36-15-30-33-34-36)21(13-18)17-9-10-35(26(37)12-17)25(11-16-1-4-19(29)5-2-16)27-31-22-7-6-20(41(38,39)40)14-23(22)32-27/h1-10,12-15,25H,11H2,(H,31,32)(H2,38,39,40)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<5	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352459 (US9809545, 1Ea) Show SMILES OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(F)cc2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C28H20ClFN6O4/c29-20-5-10-24(36-16-31-33-34-36)23(15-20)19-11-12-35(26(37)14-19)25(13-17-1-6-21(30)7-2-17)27(38)32-22-8-3-18(4-9-22)28(39)40/h1-12,14-16,25H,13H2,(H,32,38)(H,39,40)/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352461 (US9809545, 1Ff) Show SMILES OC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C28H21ClN6O4/c29-21-8-11-24(35-17-30-32-33-35)23(16-21)20-12-13-34(26(36)15-20)25(14-18-4-2-1-3-5-18)27(37)31-22-9-6-19(7-10-22)28(38)39/h1-13,15-17,25H,14H2,(H,31,37)(H,38,39)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352473 (US9809545, 4Bn) Show SMILES Fc1ccc(C[C@@H](c2ncc([nH]2)-c2cncc(Cl)c2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C28H19Cl2FN8O/c29-20-3-6-25(39-16-34-36-37-39)23(12-20)18-7-8-38(27(40)11-18)26(9-17-1-4-22(31)5-2-17)28-33-15-24(35-28)19-10-21(30)14-32-13-19/h1-8,10-16,26H,9H2,(H,33,35)/t26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	18	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352472 (US9809545, 4Bi) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc([nH]1)[C@H](Cc1ccc(F)cc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C30H23ClFN7O3S/c1-43(41,42)24-9-4-20(5-10-24)26-17-33-30(35-26)28(14-19-2-7-23(32)8-3-19)38-13-12-21(15-29(38)40)25-16-22(31)6-11-27(25)39-18-34-36-37-39/h2-13,15-18,28H,14H2,1H3,(H,33,35)/t28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	39	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352474 (US9809545, 4Bp) Show SMILES Cc1cncc(c1)-c1cnc([nH]1)[C@H](Cc1ccc(F)cc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C29H22ClFN8O/c1-18-10-21(15-32-14-18)25-16-33-29(35-25)27(11-19-2-5-23(31)6-3-19)38-9-8-20(12-28(38)40)24-13-22(30)4-7-26(24)39-17-34-36-37-39/h2-10,12-17,27H,11H2,1H3,(H,33,35)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	54	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352470 (US9809545, 4Af) Show SMILES FC(F)(F)c1c[nH]c(n1)C(Cc1ccccc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	154	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352479 (US9809545, 6h) Show SMILES Fc1ccc(C[C@@H](c2nnc(o2)-c2ccc(F)cc2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C28H18ClF2N7O2/c29-20-5-10-24(38-16-32-35-36-38)23(15-20)19-11-12-37(26(39)14-19)25(13-17-1-6-21(30)7-2-17)28-34-33-27(40-28)18-3-8-22(31)9-4-18/h1-12,14-16,25H,13H2/t25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	240	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352471 (US9809545, 4Ar) Show SMILES Fc1ccc(CC(c2ncc([nH]2)-c2ccc(nc2)C(F)(F)F)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	275	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352480 (US9809545, 6Aa) Show SMILES Fc1ccc(CC(c2nnc(o2)-c2cccnc2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C27H18ClFN8O2/c28-20-5-8-23(37-16-31-34-35-37)22(14-20)18-9-11-36(25(38)13-18)24(12-17-3-6-21(29)7-4-17)27-33-32-26(39-27)19-2-1-10-30-15-19/h1-11,13-16,24H,12H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	280	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352465 (US9809545, 3Bc) Show SMILES CCOC(=O)c1ccc2[nH]c(nc2c1)[C@H](Cc1ccc(F)cc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C30H23ClFN7O3/c1-2-42-30(41)20-5-9-24-25(14-20)35-29(34-24)27(13-18-3-7-22(32)8-4-18)38-12-11-19(15-28(38)40)23-16-21(31)6-10-26(23)39-17-33-36-37-39/h3-12,14-17,27H,2,13H2,1H3,(H,34,35)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	320	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352456 (US9809545, 1Al | methyl (4-((2-(4-(5-chloro-2-nitr...) Show SMILES COC(=O)Nc1ccc(CNC(=O)C(Cc2ccccc2)n2ccc(cc2=O)-c2cc(Cl)ccc2[N+]([O-])=O)cc1 Show InChI InChI=1S/C29H25ClN4O6/c1-40-29(37)32-23-10-7-20(8-11-23)18-31-28(36)26(15-19-5-3-2-4-6-19)33-14-13-21(16-27(33)35)24-17-22(30)9-12-25(24)34(38)39/h2-14,16-17,26H,15,18H2,1H3,(H,31,36)(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	340	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352462 (US9809545, 2d) Show SMILES NC(=N)c1ccc(cc1)-c1ccn(C(Cc2ccccc2)C(=O)Nc2ccc(cc2)C(O)=O)c(=O)c1 Show InChI InChI=1S/C28H24N4O4/c29-26(30)20-8-6-19(7-9-20)22-14-15-32(25(33)17-22)24(16-18-4-2-1-3-5-18)27(34)31-23-12-10-21(11-13-23)28(35)36/h1-15,17,24H,16H2,(H3,29,30)(H,31,34)(H,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	370	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352455 (US9809545, 1Ag | ethyl (4-(2-(4-(5-chloro-2-nitrop...) Show SMILES CCOC(=O)Nc1ccc(NC(=O)C(Cc2ccccc2)n2ccc(cc2=O)-c2cc(Cl)ccc2[N+]([O-])=O)cc1 Show InChI InChI=1S/C29H25ClN4O6/c1-2-40-29(37)32-23-11-9-22(10-12-23)31-28(36)26(16-19-6-4-3-5-7-19)33-15-14-20(17-27(33)35)24-18-21(30)8-13-25(24)34(38)39/h3-15,17-18,26H,2,16H2,1H3,(H,31,36)(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	400	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352468 (US9809545, 3Ce) Show SMILES Fc1ccc(C[C@H](c2nc3cc(F)ccc3[nH]2)n2ccc(cc2=O)-c2cc(Cl)ccc2-n2cnnn2)cc1 Show InChI InChI=1S/C27H18ClF2N7O/c28-18-3-8-24(37-15-31-34-35-37)21(13-18)17-9-10-36(26(38)12-17)25(11-16-1-4-19(29)5-2-16)27-32-22-7-6-20(30)14-23(22)33-27/h1-10,12-15,25H,11H2,(H,32,33)/t25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	417	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352467 (US9809545, 3Ca) Show SMILES COC(=O)c1ccc2[nH]c(nc2c1)[C@@H](Cc1ccccc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C29H22ClN7O3/c1-40-29(39)20-7-9-23-24(14-20)33-28(32-23)26(13-18-5-3-2-4-6-18)36-12-11-19(15-27(36)38)22-16-21(30)8-10-25(22)37-17-31-34-35-37/h2-12,14-17,26H,13H2,1H3,(H,32,33)/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	825	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352477 (US9809545, 4Co) Show SMILES COc1cncc(c1)-c1cnc([nH]1)[C@@H](Cc1ccc(F)cc1)n1ccc(cc1=O)-c1cc(Cl)ccc1-n1cnnn1 Show InChI InChI=1S/C29H22ClFN8O2/c1-41-23-11-20(14-32-15-23)25-16-33-29(35-25)27(10-18-2-5-22(31)6-3-18)38-9-8-19(12-28(38)40)24-13-21(30)4-7-26(24)39-17-34-36-37-39/h2-9,11-17,27H,10H2,1H3,(H,33,35)/t27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.04E+3	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352463 (US9809545, 2Af) Show SMILES OC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2ccc(cc2=O)-c2cnccc2Cl)cc1 Show InChI InChI=1S/C26H20ClN3O4/c27-22-10-12-28-16-21(22)19-11-13-30(24(31)15-19)23(14-17-4-2-1-3-5-17)25(32)29-20-8-6-18(7-9-20)26(33)34/h1-13,15-16,23H,14H2,(H,29,32)(H,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	7.75E+3	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM352457 (US9809545, 1Aw) Show SMILES O[C@@H]1CCN(C1)C1CCN(CC1)C(=O)C(Cc1ccccc1)n1ccc(cc1=O)-c1cc(Cl)ccc1[N+]([O-])=O Show InChI InChI=1S/C29H31ClN4O5/c30-22-6-7-26(34(38)39)25(18-22)21-8-15-33(28(36)17-21)27(16-20-4-2-1-3-5-20)29(37)31-12-9-23(10-13-31)32-14-11-24(35)19-32/h1-8,15,17-18,23-24,27,35H,9-14,16,19H2/t24-,27?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	>1.00E+4	n/a	n/a	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 US9809545 (2017) BindingDB Entry DOI: 10.7270/Q24Q7X4Q
					More data for this Ligand-Target Pair