Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50012279   

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 XII (Homo sapiens (Human))	BDBM50369774 (SEPIMOSTAT MESYLATE | Sepimostat) Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17| Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Non-competitive inhibition of factor 12a (unknown origin) using BQGR as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50369774 (SEPIMOSTAT MESYLATE | Sepimostat) Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17| Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	97	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Competitive inhibition of trypsin (unknown origin) using BFSR as substrate				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM50063698 (4-Guanidino-benzoic acid 6-carbamimidoyl-naphthale...) Show SMILES [#7]\[#6](-[#7])=[#7]/c1ccc(cc1)-[#6](=O)-[#8]-c1ccc2cc(ccc2c1)-[#6](-[#7])=[#7] Show InChI InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	Article PubMed	105	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human factor 12a using chromogenic substrate by Lineweaver-Burk analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM50287780 ((S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine...) Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl Show InChI InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human factor 12a using H-D-Pro-Phe-Arg-pNa as substrate by spectrophotometric method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50556155 (CHEMBL4740892) Show SMILES NC(=N)NCCCCCC(=O)Oc1ccccc1 Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of trypsin (unknown origin)				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM50104435 (4-(6-Guanidino-hexanoyloxy)-benzoic acid ethyl est...) Show SMILES CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=N)cc1 Show InChI InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	2.92E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human factor 12a using chromogenic substrate by Lineweaver-Burk analysis				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50556154 (CHEMBL4749845) Show SMILES CCCCCCOC(=O)CCCCCNC(N)=N Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of trypsin (unknown origin)				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM50328697 ((R)-5-guanidino-N-(2-((S)-5-guanidino-1-oxo-1-(thi...) Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]S(=O)(=O)[#6]-c1ccccc1)-[#6](=O)-c1nccs1 Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human factor 12a using Z-D-Arg-Gly-Arg-pNA as substrate preincubated for 5 mins followed by substrate addition by absorbance method				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM50180541 (4-guanidinophenyl 6-(chloromethyl)-2-oxo-2H-chrome...) Show SMILES [#7]\[#6](-[#7])=[#7]\c1ccc(-[#8]-[#6](=O)-c2cc3cc(-[#6]Cl)ccc3oc2=O)cc1 Show InChI InChI=1S/C18H14ClN3O4/c19-9-10-1-6-15-11(7-10)8-14(17(24)26-15)16(23)25-13-4-2-12(3-5-13)22-18(20)21/h1-8H,9H2,(H4,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human factor 12a				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM50556153 (CHEMBL4743471) Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)Nc1ccc(N)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of factor 12a (unknown origin)				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM50556157 (CHEMBL4753701) Show SMILES NC(=N)Nc1ccc(NC(=O)c2cc3cc(Cl)cc(Br)c3oc2=O)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.02E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human factor 12a				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair
Coagulation factor XII (Homo sapiens (Human))	BDBM50556156 (CHEMBL4794762) Show SMILES Cc1ccc2oc(=O)c(cc2c1)C(=O)Nc1ccc(NC(N)=N)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human factor 12a				Citation and Details Article DOI: 10.1016/j.ejmech.2020.112753 BindingDB Entry DOI: 10.7270/Q2542S7Z
					More data for this Ligand-Target Pair