Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 553.0 BDBM241557

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

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))	BDBM241557 (US9409908, 189 | US9951071, Example 189) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2cc(Cl)ccc2-n2ccnn2)c2cc(ccn2)-c2ccccc2NC1=O |r,c:9| Show InChI InChI=1S/C31H29ClN6O2/c1-20-5-4-8-29(27-17-21(11-13-33-27)24-6-2-3-7-26(24)35-31(20)40)37-15-12-22(18-30(37)39)25-19-23(32)9-10-28(25)38-16-14-34-36-38/h2-3,6-7,9-11,13-14,16-20,29H,4-5,8,12,15H2,1H3,(H,35,40)/t20-,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.28	n/a	n/a	n/a	n/a	n/a	n/a	7.4	n/a
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM241557 (US9409908, 189 | US9951071, Example 189) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2cc(Cl)ccc2-n2ccnn2)c2cc(ccn2)-c2ccccc2NC1=O |r,c:9| Show InChI InChI=1S/C31H29ClN6O2/c1-20-5-4-8-29(27-17-21(11-13-33-27)24-6-2-3-7-26(24)35-31(20)40)37-15-12-22(18-30(37)39)25-19-23(32)9-10-28(25)38-16-14-34-36-38/h2-3,6-7,9-11,13-14,16-20,29H,4-5,8,12,15H2,1H3,(H,35,40)/t20-,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM241557 (US9409908, 189 | US9951071, Example 189) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2cc(Cl)ccc2-n2ccnn2)c2cc(ccn2)-c2ccccc2NC1=O |r,c:9| Show InChI InChI=1S/C31H29ClN6O2/c1-20-5-4-8-29(27-17-21(11-13-33-27)24-6-2-3-7-26(24)35-31(20)40)37-15-12-22(18-30(37)39)25-19-23(32)9-10-28(25)38-16-14-34-36-38/h2-3,6-7,9-11,13-14,16-20,29H,4-5,8,12,15H2,1H3,(H,35,40)/t20-,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	40.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nerviano Medical Sciences Srl					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				J Med Chem 51: 487-501 (2008) BindingDB Entry DOI: 10.7270/Q2R78HKQ
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM241557 (US9409908, 189 | US9951071, Example 189) Show SMILES C[C@@H]1CCC[C@H](N2CCC(=CC2=O)c2cc(Cl)ccc2-n2ccnn2)c2cc(ccn2)-c2ccccc2NC1=O |r,c:9| Show InChI InChI=1S/C31H29ClN6O2/c1-20-5-4-8-29(27-17-21(11-13-33-27)24-6-2-3-7-26(24)35-31(20)40)37-15-12-22(18-30(37)39)25-19-23(32)9-10-28(25)38-16-14-34-36-38/h2-3,6-7,9-11,13-14,16-20,29H,4-5,8,12,15H2,1H3,(H,35,40)/t20-,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	40.4	-43.9	n/a	n/a	n/a	n/a	n/a	n/a	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9409908 (2016) BindingDB Entry DOI: 10.7270/Q27943K8
					More data for this Ligand-Target Pair