Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50007722   

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 hepsin (Homo sapiens (Human))	BDBM50512105 (CHEMBL4587327) Show SMILES CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NC1CCNCC1 |r| Show InChI InChI=1S/C36H57N11O6S/c1-5-24(42-21(4)48)32(51)45-27(8-6-14-37)33(52)46-28(18-20(2)3)34(53)44-26(9-7-15-41-36(38)39)30(49)35-47-25-11-10-22(19-29(25)54-35)31(50)43-23-12-16-40-17-13-23/h10-11,19-20,23-24,26-28,40H,5-9,12-18,37H2,1-4H3,(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,38,39,41)/t24-,26-,27-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant human hepsin preincubated for 30 mins followed by Boc-QLR-AMC substrate addition by fluorescence assay				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Serine protease hepsin (Homo sapiens (Human))	BDBM50512103 (CHEMBL4464524) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NCc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C42H61N13O8S/c1-23(2)20-32(54-37(60)31(10-7-19-49-42(46)47)53-36(59)30(51-24(3)56)8-4-5-17-43)38(61)52-29(9-6-18-48-41(44)45)34(57)39-55-28-16-15-27(21-33(28)64-39)35(58)50-22-25-11-13-26(14-12-25)40(62)63/h11-16,21,23,29-32H,4-10,17-20,22,43H2,1-3H3,(H,50,58)(H,51,56)(H,52,61)(H,53,59)(H,54,60)(H,62,63)(H4,44,45,48)(H4,46,47,49)/t29-,30-,31-,32-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant human hepsin preincubated for 30 mins followed by Boc-QLR-AMC substrate addition by fluorescence assay				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Suppressor of tumorigenicity 14 protein (Homo sapiens (Human))	BDBM50512105 (CHEMBL4587327) Show SMILES CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NC1CCNCC1 |r| Show InChI InChI=1S/C36H57N11O6S/c1-5-24(42-21(4)48)32(51)45-27(8-6-14-37)33(52)46-28(18-20(2)3)34(53)44-26(9-7-15-41-36(38)39)30(49)35-47-25-11-10-22(19-29(25)54-35)31(50)43-23-12-16-40-17-13-23/h10-11,19-20,23-24,26-28,40H,5-9,12-18,37H2,1-4H3,(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,38,39,41)/t24-,26-,27-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant human matriptase preincubated for 30 mins followed by Boc-QLR-AMC substrate addition by fluorescence assay				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Suppressor of tumorigenicity 14 protein (Homo sapiens (Human))	BDBM50512103 (CHEMBL4464524) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NCc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C42H61N13O8S/c1-23(2)20-32(54-37(60)31(10-7-19-49-42(46)47)53-36(59)30(51-24(3)56)8-4-5-17-43)38(61)52-29(9-6-18-48-41(44)45)34(57)39-55-28-16-15-27(21-33(28)64-39)35(58)50-22-25-11-13-26(14-12-25)40(62)63/h11-16,21,23,29-32H,4-10,17-20,22,43H2,1-3H3,(H,50,58)(H,51,56)(H,52,61)(H,53,59)(H,54,60)(H,62,63)(H4,44,45,48)(H4,46,47,49)/t29-,30-,31-,32-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant human matriptase preincubated for 30 mins followed by Boc-QLR-AMC substrate addition by fluorescence assay				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Hepatocyte growth factor activator (Homo sapiens (Human))	BDBM50512103 (CHEMBL4464524) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NCc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C42H61N13O8S/c1-23(2)20-32(54-37(60)31(10-7-19-49-42(46)47)53-36(59)30(51-24(3)56)8-4-5-17-43)38(61)52-29(9-6-18-48-41(44)45)34(57)39-55-28-16-15-27(21-33(28)64-39)35(58)50-22-25-11-13-26(14-12-25)40(62)63/h11-16,21,23,29-32H,4-10,17-20,22,43H2,1-3H3,(H,50,58)(H,51,56)(H,52,61)(H,53,59)(H,54,60)(H,62,63)(H4,44,45,48)(H4,46,47,49)/t29-,30-,31-,32-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant HGFA serine protease domain (unknown origin) preincubated for 30 mins followed by Boc-QLR-AMC substrate addition by fluores...				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Hepatocyte growth factor activator (Homo sapiens (Human))	BDBM50512105 (CHEMBL4587327) Show SMILES CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NC1CCNCC1 |r| Show InChI InChI=1S/C36H57N11O6S/c1-5-24(42-21(4)48)32(51)45-27(8-6-14-37)33(52)46-28(18-20(2)3)34(53)44-26(9-7-15-41-36(38)39)30(49)35-47-25-11-10-22(19-29(25)54-35)31(50)43-23-12-16-40-17-13-23/h10-11,19-20,23-24,26-28,40H,5-9,12-18,37H2,1-4H3,(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,38,39,41)/t24-,26-,27-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant HGFA serine protease domain (unknown origin) preincubated for 30 mins followed by Boc-QLR-AMC substrate addition by fluores...				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50512103 (CHEMBL4464524) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NCc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C42H61N13O8S/c1-23(2)20-32(54-37(60)31(10-7-19-49-42(46)47)53-36(59)30(51-24(3)56)8-4-5-17-43)38(61)52-29(9-6-18-48-41(44)45)34(57)39-55-28-16-15-27(21-33(28)64-39)35(58)50-22-25-11-13-26(14-12-25)40(62)63/h11-16,21,23,29-32H,4-10,17-20,22,43H2,1-3H3,(H,50,58)(H,51,56)(H,52,61)(H,53,59)(H,54,60)(H,62,63)(H4,44,45,48)(H4,46,47,49)/t29-,30-,31-,32-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant factor 10a (unknown origin) preincubated for 30 mins followed by chromogenic substrate addition by fluorescence assay				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50512105 (CHEMBL4587327) Show SMILES CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NC1CCNCC1 |r| Show InChI InChI=1S/C36H57N11O6S/c1-5-24(42-21(4)48)32(51)45-27(8-6-14-37)33(52)46-28(18-20(2)3)34(53)44-26(9-7-15-41-36(38)39)30(49)35-47-25-11-10-22(19-29(25)54-35)31(50)43-23-12-16-40-17-13-23/h10-11,19-20,23-24,26-28,40H,5-9,12-18,37H2,1-4H3,(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,38,39,41)/t24-,26-,27-,28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	447	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant factor 10a (unknown origin) preincubated for 30 mins followed by chromogenic substrate addition by fluorescence assay				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50512103 (CHEMBL4464524) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NCc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C42H61N13O8S/c1-23(2)20-32(54-37(60)31(10-7-19-49-42(46)47)53-36(59)30(51-24(3)56)8-4-5-17-43)38(61)52-29(9-6-18-48-41(44)45)34(57)39-55-28-16-15-27(21-33(28)64-39)35(58)50-22-25-11-13-26(14-12-25)40(62)63/h11-16,21,23,29-32H,4-10,17-20,22,43H2,1-3H3,(H,50,58)(H,51,56)(H,52,61)(H,53,59)(H,54,60)(H,62,63)(H4,44,45,48)(H4,46,47,49)/t29-,30-,31-,32-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.62E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant thrombin (unknown origin) preincubated for 30 mins followed by chromogenic substrate addition by fluorescence assay				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50512105 (CHEMBL4587327) Show SMILES CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)c1nc2ccc(cc2s1)C(=O)NC1CCNCC1 |r| Show InChI InChI=1S/C36H57N11O6S/c1-5-24(42-21(4)48)32(51)45-27(8-6-14-37)33(52)46-28(18-20(2)3)34(53)44-26(9-7-15-41-36(38)39)30(49)35-47-25-11-10-22(19-29(25)54-35)31(50)43-23-12-16-40-17-13-23/h10-11,19-20,23-24,26-28,40H,5-9,12-18,37H2,1-4H3,(H,42,48)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,38,39,41)/t24-,26-,27-,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.95E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of recombinant thrombin (unknown origin) preincubated for 30 mins followed by chromogenic substrate addition by fluorescence assay				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Histone deacetylase 1 (Homo sapiens (Human))	BDBM50512104 (CHEMBL4562742) Show SMILES ONC(=O)CCCOc1ccc(cc1)N1C(SCC1=O)c1ccc(Br)s1 Show InChI InChI=1S/C17H17BrN2O4S2/c18-14-8-7-13(26-14)17-20(16(22)10-25-17)11-3-5-12(6-4-11)24-9-1-2-15(21)19-23/h3-8,17,23H,1-2,9-10H2,(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins b...				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50512106 (CHEMBL4440371) Show SMILES Cc1nc(Nc2ncc(s2)-c2ccccc2)cc(n1)N1CCN(CCO)CC1 Show InChI InChI=1S/C20H24N6OS/c1-15-22-18(13-19(23-15)26-9-7-25(8-10-26)11-12-27)24-20-21-14-17(28-20)16-5-3-2-4-6-16/h2-6,13-14,27H,7-12H2,1H3,(H,21,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Federal de Pernambuco Curated by ChEMBL					Assay Description Inhibition of SRC (unknown origin) by Z'-LYTE assay				Eur J Med Chem 170: 237-260 (2019) Article DOI: 10.1016/j.ejmech.2019.03.024 BindingDB Entry DOI: 10.7270/Q2X92FNR
					More data for this Ligand-Target Pair