Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50009104   

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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073223 (CHEMBL73240) Show SMILES Nc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5n[nH]c(N)c5c4)C3=O)cc12 Show InChI InChI=1S/C41H60N6O6S/c1-26(2)36(44-40(51)53-23-31-25-54-39(42-31)27(3)4)38(50)43-33(18-28-12-9-8-10-13-28)35(48)21-47-17-16-46(20-34(47)37(49)45-41(5,6)7)19-29-14-11-15-30-22-52-24-32(29)30/h8-13,15,25-27,29,33-36,48H,14,16-24H2,1-7H3,(H,43,50)(H,44,51)(H,45,49)/t29?,33-,34-,35+,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080117 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES Cc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)c1 Show InChI InChI=1S/C37H40N8O3/c1-21-5-3-7-23(13-21)17-31-33(46)34(47)32(18-24-8-4-6-22(2)14-24)45(20-26-10-12-30-28(16-26)36(39)43-41-30)37(48)44(31)19-25-9-11-29-27(15-25)35(38)42-40-29/h3-16,31-34,46-47H,17-20H2,1-2H3,(H3,38,40,42)(H3,39,41,43)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080108 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES Cc1ccc(C)c(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(C)ccc3C)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)c1 Show InChI InChI=1S/C39H44N8O3/c1-21-5-7-23(3)27(13-21)17-33-35(48)36(49)34(18-28-14-22(2)6-8-24(28)4)47(20-26-10-12-32-30(16-26)38(41)45-43-32)39(50)46(33)19-25-9-11-31-29(15-25)37(40)44-42-31/h5-16,33-36,48-49H,17-20H2,1-4H3,(H3,40,42,44)(H3,41,43,45)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080110 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES Cc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(C)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1 Show InChI InChI=1S/C37H40N8O3/c1-21-3-7-23(8-4-21)17-31-33(46)34(47)32(18-24-9-5-22(2)6-10-24)45(20-26-12-14-30-28(16-26)36(39)43-41-30)37(48)44(31)19-25-11-13-29-27(15-25)35(38)42-40-29/h3-16,31-34,46-47H,17-20H2,1-2H3,(H3,38,40,42)(H3,39,41,43)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0610	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080112 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES Cc1cc(C)cc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(C)cc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)c1 Show InChI InChI=1S/C39H44N8O3/c1-21-9-22(2)12-27(11-21)17-33-35(48)36(49)34(18-28-13-23(3)10-24(4)14-28)47(20-26-6-8-32-30(16-26)38(41)45-43-32)39(50)46(33)19-25-5-7-31-29(15-25)37(40)44-42-31/h5-16,33-36,48-49H,17-20H2,1-4H3,(H3,40,42,44)(H3,41,43,45)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080111 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES CCCc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(CCC)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1 Show InChI InChI=1S/C41H48N8O3/c1-3-5-25-7-11-27(12-8-25)21-35-37(50)38(51)36(22-28-13-9-26(6-4-2)10-14-28)49(24-30-16-18-34-32(20-30)40(43)47-45-34)41(52)48(35)23-29-15-17-33-31(19-29)39(42)46-44-33/h7-20,35-38,50-51H,3-6,21-24H2,1-2H3,(H3,42,44,46)(H3,43,45,47)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080113 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES CCc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(CC)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1 Show InChI InChI=1S/C39H44N8O3/c1-3-23-5-9-25(10-6-23)19-33-35(48)36(49)34(20-26-11-7-24(4-2)8-12-26)47(22-28-14-16-32-30(18-28)38(41)45-43-32)39(50)46(33)21-27-13-15-31-29(17-27)37(40)44-42-31/h5-18,33-36,48-49H,3-4,19-22H2,1-2H3,(H3,40,42,44)(H3,41,43,45)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080115 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES CCCCc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(CCCC)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1 Show InChI InChI=1S/C43H52N8O3/c1-3-5-7-27-9-13-29(14-10-27)23-37-39(52)40(53)38(24-30-15-11-28(12-16-30)8-6-4-2)51(26-32-18-20-36-34(22-32)42(45)49-47-36)43(54)50(37)25-31-17-19-35-33(21-31)41(44)48-46-35/h9-22,37-40,52-53H,3-8,23-26H2,1-2H3,(H3,44,46,48)(H3,45,47,49)/t37-,38-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080116 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES CC(C)(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)C(C)(C)C)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1 Show InChI InChI=1S/C43H52N8O3/c1-42(2,3)29-13-7-25(8-14-29)21-35-37(52)38(53)36(22-26-9-15-30(16-10-26)43(4,5)6)51(24-28-12-18-34-32(20-28)40(45)49-47-34)41(54)50(35)23-27-11-17-33-31(19-27)39(44)48-46-33/h7-20,35-38,52-53H,21-24H2,1-6H3,(H3,44,46,48)(H3,45,47,49)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080114 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES CC(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(cc3)C(C)C)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1 Show InChI InChI=1S/C41H48N8O3/c1-23(2)29-11-5-25(6-12-29)19-35-37(50)38(51)36(20-26-7-13-30(14-8-26)24(3)4)49(22-28-10-16-34-32(18-28)40(43)47-45-34)41(52)48(35)21-27-9-15-33-31(17-27)39(42)46-44-33/h5-18,23-24,35-38,50-51H,19-22H2,1-4H3,(H3,42,44,46)(H3,43,45,47)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50080109 ((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...) Show SMILES CC(C)(C)c1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(c3)C(C)(C)C)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)c1 Show InChI InChI=1S/C43H52N8O3/c1-42(2,3)29-11-7-9-25(17-29)21-35-37(52)38(53)36(22-26-10-8-12-30(18-26)43(4,5)6)51(24-28-14-16-34-32(20-28)40(45)49-47-34)41(54)50(35)23-27-13-15-33-31(19-27)39(44)48-46-33/h7-20,35-38,52-53H,21-24H2,1-6H3,(H3,44,46,48)(H3,45,47,49)/t35-,36-,37+,38+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity for HIV protease				Bioorg Med Chem Lett 9: 2259-62 (1999) BindingDB Entry DOI: 10.7270/Q20864H1
					More data for this Ligand-Target Pair