Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 3020   

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))	BDBM388640 (US9944643, 4) Show SMILES COC(=O)Nc1ccc-2c(NC(=O)[C@@H](C)CCC[C@H](NC(=O)c3ccc(C[NH3+])c(c3)C3CC3)c3cc-2ccn3)c1 |r| Show InChI InChI=1S/C31H35N5O4/c1-18-4-3-5-26(35-30(38)21-8-9-22(17-32)25(14-21)19-6-7-19)28-15-20(12-13-33-28)24-11-10-23(34-31(39)40-2)16-27(24)36-29(18)37/h8-16,18-19,26H,3-7,17,32H2,1-2H3,(H,34,39)(H,35,38)(H,36,37)/p+1/t18-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Shinyaku Co.					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; J T B...				Bioorg Med Chem 17: 119-32 (2009) BindingDB Entry DOI: 10.7270/Q2XW4N5K
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM388641 (US9944643, 5) Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCCCC(=O)Nc2c1)NC(=O)c1ccc(C[NH3+])c(c1)C1CC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Shinyaku Co.					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; J T B...				Bioorg Med Chem 17: 119-32 (2009) BindingDB Entry DOI: 10.7270/Q2XW4N5K
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM388639 (US9944643, 3) Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCC[C@@H]([NH2+]c2c1)C(O)=O)NC(=O)c1ccc(CN)c(c1)C1CC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Shinyaku Co.					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; J T B...				Bioorg Med Chem 17: 119-32 (2009) BindingDB Entry DOI: 10.7270/Q2XW4N5K
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM388646 (US9944643, 8) Show SMILES COCCOC(=O)Nc1ccc-2c(NC(=O)[C@@H](C)CCC[C@H](NC(=O)c3ccc(CN)c(c3)C3CC3)c3cc-2ccn3)c1 |r| Show InChI InChI=1S/C33H39N5O5/c1-20-4-3-5-28(37-32(40)23-8-9-24(19-34)27(16-23)21-6-7-21)30-17-22(12-13-35-30)26-11-10-25(18-29(26)38-31(20)39)36-33(41)43-15-14-42-2/h8-13,16-18,20-21,28H,3-7,14-15,19,34H2,1-2H3,(H,36,41)(H,37,40)(H,38,39)/t20-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Shinyaku Co.					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; J T B...				Bioorg Med Chem 17: 119-32 (2009) BindingDB Entry DOI: 10.7270/Q2XW4N5K
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM388554 (Methyl [(7S)-7-({[4-(aminomethyl)-3-cyclopropylphe...) Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)NC(=O)c1ccc(C[NH3+])c(c1)C1CC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Shinyaku Co.					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; J T B...				Bioorg Med Chem 17: 119-32 (2009) BindingDB Entry DOI: 10.7270/Q2XW4N5K
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM388643 (US9944643, 6) Show SMILES CC(C)COC(=O)Nc1ccc-2c(NC(=O)[C@@H](C)CCC[C@H](NC(=O)c3ccc(CN)c(c3)C3CC3)c3cc-2ccn3)c1 |r| Show InChI InChI=1S/C34H41N5O4/c1-20(2)19-43-34(42)37-26-11-12-27-23-13-14-36-31(16-23)29(6-4-5-21(3)32(40)39-30(27)17-26)38-33(41)24-9-10-25(18-35)28(15-24)22-7-8-22/h9-17,20-22,29H,4-8,18-19,35H2,1-3H3,(H,37,42)(H,38,41)(H,39,40)/t21-,29-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Shinyaku Co.					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; J T B...				Bioorg Med Chem 17: 119-32 (2009) BindingDB Entry DOI: 10.7270/Q2XW4N5K
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM388645 (US9944643, 7) Show SMILES C[C@H]1CCC[C@H](NC(=O)c2ccc(CN)c(c2)C2CC2)c2cc(ccn2)-c2ccc(NC(=O)OC3CCCC3)cc2NC1=O |r| Show InChI InChI=1S/C35H41N5O4/c1-21-5-4-8-30(39-34(42)24-11-12-25(20-36)29(17-24)22-9-10-22)32-18-23(15-16-37-32)28-14-13-26(19-31(28)40-33(21)41)38-35(43)44-27-6-2-3-7-27/h11-19,21-22,27,30H,2-10,20,36H2,1H3,(H,38,43)(H,39,42)(H,40,41)/t21-,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Shinyaku Co.					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; J T B...				Bioorg Med Chem 17: 119-32 (2009) BindingDB Entry DOI: 10.7270/Q2XW4N5K
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM388638 (US9944643, 2) Show SMILES COC(=O)Nc1ccc2-c3c[nH]c([nH+]3)[C@H](CCCCC(=O)Nc2c1)NC(=O)c1cnc(C[NH3+])c(c1)C1CC1 |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nippon Shinyaku Co.					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; J T B...				Bioorg Med Chem 17: 119-32 (2009) BindingDB Entry DOI: 10.7270/Q2XW4N5K
					More data for this Ligand-Target Pair