Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50012282   

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)	BDBM50116913 ((S)-4-(1-Furo[3,2-c]pyridin-2-yl-1-methyl-ethyl)-1...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)C(C)(C)c1cc2cnccc2o1 Show InChI InChI=1S/C40H51N5O6/c1-39(2,3)43-38(49)31-24-45(40(4,5)35-21-28-22-41-16-15-33(28)51-35)18-17-44(31)23-29(46)20-27(19-26-11-7-6-8-12-26)37(48)42-36-30-13-9-10-14-34(30)50-25-32(36)47/h6-16,21-22,27,29,31-32,36,46-47H,17-20,23-25H2,1-5H3,(H,42,48)(H,43,49)/t27-,29+,31+,32-,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.0750	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 protease enzyme				Bioorg Med Chem Lett 12: 2419-22 (2002) BindingDB Entry DOI: 10.7270/Q2PV6JQR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50116914 ((S)-4-(1-Furo[3,2-c]pyridin-2-yl-1-methyl-ethyl)-1...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)c1cc2cnccc2o1 Show InChI InChI=1S/C40H51N5O5/c1-39(2,3)43-38(49)32-25-45(40(4,5)35-22-29-23-41-16-15-34(29)50-35)18-17-44(32)24-30(46)20-28(19-26-11-7-6-8-12-26)37(48)42-36-31-14-10-9-13-27(31)21-33(36)47/h6-16,22-23,28,30,32-33,36,46-47H,17-21,24-25H2,1-5H3,(H,42,48)(H,43,49)/t28-,30+,32+,33-,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 Protease				Bioorg Med Chem Lett 12: 2419-22 (2002) BindingDB Entry DOI: 10.7270/Q2PV6JQR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50116915 ((S)-4-Furo[3,2-c]pyridin-2-ylmethyl-1-[(2S,4R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3cnccc3o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 Show InChI InChI=1S/C38H47N5O5/c1-38(2,3)41-37(47)32-24-42(23-30-19-28-21-39-14-13-34(28)48-30)15-16-43(32)22-29(44)18-27(17-25-9-5-4-6-10-25)36(46)40-35-31-12-8-7-11-26(31)20-33(35)45/h4-14,19,21,27,29,32-33,35,44-45H,15-18,20,22-24H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,32+,33-,35+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 Protease				Bioorg Med Chem Lett 12: 2419-22 (2002) BindingDB Entry DOI: 10.7270/Q2PV6JQR
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	0.590	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 Protease				Bioorg Med Chem Lett 12: 2419-22 (2002) BindingDB Entry DOI: 10.7270/Q2PV6JQR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50116916 ((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(C)(C)c1cccnc1 Show InChI InChI=1S/C38H51N5O4/c1-37(2,3)41-36(47)32-25-43(38(4,5)29-15-11-17-39-23-29)19-18-42(32)24-30(44)21-28(20-26-12-7-6-8-13-26)35(46)40-34-31-16-10-9-14-27(31)22-33(34)45/h6-17,23,28,30,32-34,44-45H,18-22,24-25H2,1-5H3,(H,40,46)(H,41,47)/t28-,30+,32+,33-,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory concentration required to inhibit cleavage of a substrate by the wild-type HIV-1 Protease				Bioorg Med Chem Lett 12: 2419-22 (2002) BindingDB Entry DOI: 10.7270/Q2PV6JQR
					More data for this Ligand-Target Pair