Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 617.7 BDBM50228840

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

Found 5 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
Serine protease 1 (Homo sapiens (Human))	BDBM50228840 ((S)-1-[(R)-2-(3,3-dimethyl-butyrylamino)-3-phenyl-...) Show SMILES [#6]C([#6])([#6])[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2o1 Show InChI InChI=1S/C33H43N7O5/c1-33(2,3)20-27(41)37-24(19-21-11-5-4-6-12-21)31(44)40-18-10-15-25(40)29(43)38-23(14-9-17-36-32(34)35)28(42)30-39-22-13-7-8-16-26(22)45-30/h4-8,11-13,16,23-25H,9-10,14-15,17-20H2,1-3H3,(H,37,41)(H,38,43)(H4,34,35,36)/t23-,24+,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against trypsin.				Bioorg Med Chem Lett 7: 1359-1364 (1997) Article DOI: 10.1016/S0960-894X(97)00227-8 BindingDB Entry DOI: 10.7270/Q2542NM7
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50228840 ((S)-1-[(R)-2-(3,3-dimethyl-butyrylamino)-3-phenyl-...) Show SMILES [#6]C([#6])([#6])[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2o1 Show InChI InChI=1S/C33H43N7O5/c1-33(2,3)20-27(41)37-24(19-21-11-5-4-6-12-21)31(44)40-18-10-15-25(40)29(43)38-23(14-9-17-36-32(34)35)28(42)30-39-22-13-7-8-16-26(22)45-30/h4-8,11-13,16,23-25H,9-10,14-15,17-20H2,1-3H3,(H,37,41)(H,38,43)(H4,34,35,36)/t23-,24+,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against thrombin(FIIa).				Bioorg Med Chem Lett 7: 1359-1364 (1997) Article DOI: 10.1016/S0960-894X(97)00227-8 BindingDB Entry DOI: 10.7270/Q2542NM7
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50228840 ((S)-1-[(R)-2-(3,3-dimethyl-butyrylamino)-3-phenyl-...) Show SMILES [#6]C([#6])([#6])[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2o1 Show InChI InChI=1S/C33H43N7O5/c1-33(2,3)20-27(41)37-24(19-21-11-5-4-6-12-21)31(44)40-18-10-15-25(40)29(43)38-23(14-9-17-36-32(34)35)28(42)30-39-22-13-7-8-16-26(22)45-30/h4-8,11-13,16,23-25H,9-10,14-15,17-20H2,1-3H3,(H,37,41)(H,38,43)(H4,34,35,36)/t23-,24+,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of human alpha-thrombin				Bioorg Med Chem 16: 1562-95 (2008) Article DOI: 10.1016/j.bmc.2007.11.015 BindingDB Entry DOI: 10.7270/Q21J9BNH
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50228840 ((S)-1-[(R)-2-(3,3-dimethyl-butyrylamino)-3-phenyl-...) Show SMILES [#6]C([#6])([#6])[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2o1 Show InChI InChI=1S/C33H43N7O5/c1-33(2,3)20-27(41)37-24(19-21-11-5-4-6-12-21)31(44)40-18-10-15-25(40)29(43)38-23(14-9-17-36-32(34)35)28(42)30-39-22-13-7-8-16-26(22)45-30/h4-8,11-13,16,23-25H,9-10,14-15,17-20H2,1-3H3,(H,37,41)(H,38,43)(H4,34,35,36)/t23-,24+,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem 16: 1562-95 (2008) Article DOI: 10.1016/j.bmc.2007.11.015 BindingDB Entry DOI: 10.7270/Q21J9BNH
					More data for this Ligand-Target Pair
Plasminogen (Rattus norvegicus)	BDBM50228840 ((S)-1-[(R)-2-(3,3-dimethyl-butyrylamino)-3-phenyl-...) Show SMILES [#6]C([#6])([#6])[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-c1nc2ccccc2o1 Show InChI InChI=1S/C33H43N7O5/c1-33(2,3)20-27(41)37-24(19-21-11-5-4-6-12-21)31(44)40-18-10-15-25(40)29(43)38-23(14-9-17-36-32(34)35)28(42)30-39-22-13-7-8-16-26(22)45-30/h4-8,11-13,16,23-25H,9-10,14-15,17-20H2,1-3H3,(H,37,41)(H,38,43)(H4,34,35,36)/t23-,24+,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.32E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against plasmin.				Bioorg Med Chem Lett 7: 1359-1364 (1997) Article DOI: 10.1016/S0960-894X(97)00227-8 BindingDB Entry DOI: 10.7270/Q2542NM7
					More data for this Ligand-Target Pair