Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 5848   

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
Cathepsin D (Homo sapiens (Human))	BDBM97451 (Aspartyl protease inhibitor, 17) Show SMILES COc1cc(Br)c(OC(=O)N(CC2C[NH2+]C[C@H]2CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)Cc2ccccc2)cc1OC |r| Show InChI InChI=1S/C41H41BrCl2N4O7/c1-53-36-19-33(42)35(20-37(36)54-2)55-41(52)47(23-26-8-4-3-5-9-26)25-29-22-45-21-28(29)24-46(16-14-27-12-13-30(43)18-34(27)44)38(49)15-17-48-39(50)31-10-6-7-11-32(31)40(48)51/h3-13,18-20,28-29,45H,14-17,21-25H2,1-2H3/p+1/t28-,29?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM97450 (Aspartyl protease inhibitor, 16) Show SMILES COc1cc(Br)c(OC(=O)N(CC2C[NH2+]C[C@H]2CN(CCc2ccc(Cl)cc2Cl)C(=O)CCCc2ccccc2)Cc2ccccc2)cc1OC |r| Show InChI InChI=1S/C40H44BrCl2N3O5/c1-49-37-21-34(41)36(22-38(37)50-2)51-40(48)46(25-29-12-7-4-8-13-29)27-32-24-44-23-31(32)26-45(19-18-30-16-17-33(42)20-35(30)43)39(47)15-9-14-28-10-5-3-6-11-28/h3-8,10-13,16-17,20-22,31-32,44H,9,14-15,18-19,23-27H2,1-2H3/p+1/t31-,32?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.05E+3	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 (HIV-1))	BDBM97447 (Aspartyl protease inhibitor, 13) Show SMILES CC(C)CN(C[C@@H]1C[NH2+]CC1CN(Cc1ccccc1)C(=O)COc1c(C)cccc1C)S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C33H43N3O4S/c1-25(2)20-36(41(38,39)31-16-9-6-10-17-31)23-30-19-34-18-29(30)22-35(21-28-14-7-5-8-15-28)32(37)24-40-33-26(3)12-11-13-27(33)4/h5-17,25,29-30,34H,18-24H2,1-4H3/p+1/t29?,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 (HIV-1))	BDBM97448 (Aspartyl protease inhibitor, 14) Show SMILES CC(C)CN(C[C@@H]1C[NH2+]CC1CN(Cc1ccccc1)C(=O)COc1c(C)cccc1C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C33H44N4O4S/c1-24(2)19-37(42(39,40)31-15-13-30(34)14-16-31)22-29-18-35-17-28(29)21-36(20-27-11-6-5-7-12-27)32(38)23-41-33-25(3)9-8-10-26(33)4/h5-16,24,28-29,35H,17-23,34H2,1-4H3/p+1/t28?,29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 (HIV-1))	BDBM97449 (Aspartyl protease inhibitor, 15) Show SMILES CC(C)CN(C[C@@H]1C[NH2+]CC1CN(Cc1ccccc1)C(=O)COc1c(C)cccc1C)S(=O)(=O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C34H45N3O4S/c1-25(2)20-37(42(39,40)32-16-14-26(3)15-17-32)23-31-19-35-18-30(31)22-36(21-29-12-7-6-8-13-29)33(38)24-41-34-27(4)10-9-11-28(34)5/h6-17,25,30-31,35H,18-24H2,1-5H3/p+1/t30?,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 (HIV-1))	BDBM97450 (Aspartyl protease inhibitor, 16) Show SMILES COc1cc(Br)c(OC(=O)N(CC2C[NH2+]C[C@H]2CN(CCc2ccc(Cl)cc2Cl)C(=O)CCCc2ccccc2)Cc2ccccc2)cc1OC |r| Show InChI InChI=1S/C40H44BrCl2N3O5/c1-49-37-21-34(41)36(22-38(37)50-2)51-40(48)46(25-29-12-7-4-8-13-29)27-32-24-44-23-31(32)26-45(19-18-30-16-17-33(42)20-35(30)43)39(47)15-9-14-28-10-5-3-6-11-28/h3-8,10-13,16-17,20-22,31-32,44H,9,14-15,18-19,23-27H2,1-2H3/p+1/t31-,32?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.98E+4	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair
Gag-Pol polyprotein (Human immunodeficiency virus type 1 (HIV-1))	BDBM97451 (Aspartyl protease inhibitor, 17) Show SMILES COc1cc(Br)c(OC(=O)N(CC2C[NH2+]C[C@H]2CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)Cc2ccccc2)cc1OC |r| Show InChI InChI=1S/C41H41BrCl2N4O7/c1-53-36-19-33(42)35(20-37(36)54-2)55-41(52)47(23-26-8-4-3-5-9-26)25-29-22-45-21-28(29)24-46(16-14-27-12-13-30(43)18-34(27)44)38(49)15-17-48-39(50)31-10-6-7-11-32(31)40(48)51/h3-13,18-20,28-29,45H,14-17,21-25H2,1-2H3/p+1/t28-,29?/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.21E+4	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM97449 (Aspartyl protease inhibitor, 15) Show SMILES CC(C)CN(C[C@@H]1C[NH2+]CC1CN(Cc1ccccc1)C(=O)COc1c(C)cccc1C)S(=O)(=O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C34H45N3O4S/c1-25(2)20-37(42(39,40)32-16-14-26(3)15-17-32)23-31-19-35-18-30(31)22-36(21-29-12-7-6-8-13-29)33(38)24-41-34-27(4)10-9-11-28(34)5/h6-17,25,30-31,35H,18-24H2,1-5H3/p+1/t30?,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM97447 (Aspartyl protease inhibitor, 13) Show SMILES CC(C)CN(C[C@@H]1C[NH2+]CC1CN(Cc1ccccc1)C(=O)COc1c(C)cccc1C)S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C33H43N3O4S/c1-25(2)20-36(41(38,39)31-16-9-6-10-17-31)23-30-19-34-18-29(30)22-35(21-28-14-7-5-8-15-28)32(37)24-40-33-26(3)12-11-13-27(33)4/h5-17,25,29-30,34H,18-24H2,1-4H3/p+1/t29?,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM97448 (Aspartyl protease inhibitor, 14) Show SMILES CC(C)CN(C[C@@H]1C[NH2+]CC1CN(Cc1ccccc1)C(=O)COc1c(C)cccc1C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C33H44N4O4S/c1-24(2)19-37(42(39,40)31-15-13-30(34)14-16-31)22-29-18-35-17-28(29)21-36(20-27-11-6-5-7-12-27)32(38)23-41-33-25(3)9-8-10-26(33)4/h5-16,24,28-29,35H,17-23,34H2,1-4H3/p+1/t28?,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	5.5	n/a
Philipps-Universität Marburg					Assay Description Binding constants for inhibition of HIV protease were determined as previously described.				ChemMedChem 1: 106-17 (2006) Article DOI: 10.1002/cmdc.200500008 BindingDB Entry DOI: 10.7270/Q228067M
					More data for this Ligand-Target Pair