Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50008438   

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)	BDBM1676 ((4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C33H34N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC				Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1682 ((4R,5S,6R,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...) Show SMILES O[C@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C33H34N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31-,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC				Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073327 ((1S,2R,3S,4R,8R,9R)-4-Benzyl-9-benzyloxy-2,3-dihyd...) Show SMILES O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N2[C@@H]3CC[C@]2(C[C@H]3OCc2ccccc2)[C@H]1O Show InChI InChI=1S/C32H34N4O4/c37-29-27(16-21-7-3-1-4-8-21)35(19-23-11-12-25-24(15-23)18-33-34-25)31(39)36-26-13-14-32(36,30(29)38)17-28(26)40-20-22-9-5-2-6-10-22/h1-12,15,18,26-30,37-38H,13-14,16-17,19-20H2,(H,33,34)/t26-,27-,28-,29+,30+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC				Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073328 ((1S,2R,3S,4R,8R,9R)-4,5-Dibenzyl-9-benzyloxy-2,3-d...) Show SMILES O[C@@H]1[C@H](O)[C@]23CC[C@H]([C@@H](C2)OCc2ccccc2)N3C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C31H34N2O4/c34-28-26(18-22-10-4-1-5-11-22)32(20-23-12-6-2-7-13-23)30(36)33-25-16-17-31(33,29(28)35)19-27(25)37-21-24-14-8-3-9-15-24/h1-15,25-29,34-35H,16-21H2/t25-,26-,27-,28+,29+,31+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC				Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1678 ((4R,5R,6R,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,...) Show SMILES O[C@H]1[C@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C33H34N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31-,32-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC				Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073329 ((2R,3S,4R)-4-Benzyl-2,3-dihydroxy-5-(1H-indazol-5-...) Show SMILES O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N2[C@H]3CC[C@@]2(CC3)[C@H]1O Show InChI InChI=1S/C25H28N4O3/c30-22-21(13-16-4-2-1-3-5-16)28(15-17-6-7-20-18(12-17)14-26-27-20)24(32)29-19-8-10-25(29,11-9-19)23(22)31/h1-7,12,14,19,21-23,30-31H,8-11,13,15H2,(H,26,27)/t19-,21-,22+,23+,25+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC				Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073330 ((2R,3S,4R)-4,5-Dibenzyl-2,3-dihydroxy-5,7-diaza-tr...) Show SMILES O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N2[C@H]3CC[C@@]2(CC3)[C@H]1O Show InChI InChI=1S/C24H28N2O3/c27-21-20(15-17-7-3-1-4-8-17)25(16-18-9-5-2-6-10-18)23(29)26-19-11-13-24(26,14-12-19)22(21)28/h1-10,19-22,27-28H,11-16H2/t19-,20-,21+,22+,24+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC				Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073325 ((2R,3R,4R)-4,5-Dibenzyl-2,3-dihydroxy-5,7-diaza-tr...) Show SMILES O[C@@H]1[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)N2[C@H]3CC[C@@]2(CC3)[C@H]1O Show InChI InChI=1S/C24H28N2O3/c27-21-20(15-17-7-3-1-4-8-17)25(16-18-9-5-2-6-10-18)23(29)26-19-11-13-24(26,14-12-19)22(21)28/h1-10,19-22,27-28H,11-16H2/t19-,20-,21-,22+,24+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC				Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50073326 ((2R,3R,4R)-4-Benzyl-2,3-dihydroxy-5,7-diaza-tricyc...) Show SMILES O[C@@H]1[C@@H](Cc2ccccc2)NC(=O)N2[C@H]3CC[C@@]2(CC3)[C@H]1O Show InChI InChI=1S/C17H22N2O3/c20-14-13(10-11-4-2-1-3-5-11)18-16(22)19-12-6-8-17(19,9-7-12)15(14)21/h1-5,12-15,20-21H,6-10H2,(H,18,22)/t12-,13-,14-,15+,17+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC				Bioorg Med Chem Lett 8: 3615-20 (1999) BindingDB Entry DOI: 10.7270/Q2VX0FP1
					More data for this Ligand-Target Pair