Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50009349   

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)	BDBM50065064 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1 Show InChI InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)/t30-,31-,32+,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0300	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082401 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cc[nH]n5)c4c3)C2=O)c1 Show InChI InChI=1S/C37H37N7O3/c38-28-13-7-12-26(18-28)22-43-32(20-24-8-3-1-4-9-24)35(45)36(46)33(21-25-10-5-2-6-11-25)44(37(43)47)23-27-14-15-30-29(19-27)34(42-41-30)31-16-17-39-40-31/h1-19,32-33,35-36,45-46H,20-23,38H2,(H,39,40)(H,41,42)/t32-,33-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0580	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082400 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-3-[3-(3-amino-phe...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cccc(N)c5)c4c3)C2=O)c1 Show InChI InChI=1S/C40H40N6O3/c41-31-15-7-13-28(19-31)24-45-35(21-26-9-3-1-4-10-26)38(47)39(48)36(22-27-11-5-2-6-12-27)46(40(45)49)25-29-17-18-34-33(20-29)37(44-43-34)30-14-8-16-32(42)23-30/h1-20,23,35-36,38-39,47-48H,21-22,24-25,41-42H2,(H,43,44)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0900	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082397 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5ccsc5)c4c3)C2=O)c1 Show InChI InChI=1S/C38H37N5O3S/c39-30-13-7-12-27(18-30)22-42-33(20-25-8-3-1-4-9-25)36(44)37(45)34(21-26-10-5-2-6-11-26)43(38(42)46)23-28-14-15-32-31(19-28)35(41-40-32)29-16-17-47-24-29/h1-19,24,33-34,36-37,44-45H,20-23,39H2,(H,40,41)/t33-,34-,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.130	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082403 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cccs5)c4c3)C2=O)c1 Show InChI InChI=1S/C38H37N5O3S/c39-29-14-7-13-27(19-29)23-42-32(21-25-9-3-1-4-10-25)36(44)37(45)33(22-26-11-5-2-6-12-26)43(38(42)46)24-28-16-17-31-30(20-28)35(41-40-31)34-15-8-18-47-34/h1-20,32-33,36-37,44-45H,21-24,39H2,(H,40,41)/t32-,33-,36+,37+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.180	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082396 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES COc1cccc(c1)-c1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12 Show InChI InChI=1S/C41H41N5O4/c1-50-33-17-9-15-31(24-33)38-34-21-30(18-19-35(34)43-44-38)26-46-37(23-28-12-6-3-7-13-28)40(48)39(47)36(22-27-10-4-2-5-11-27)45(41(46)49)25-29-14-8-16-32(42)20-29/h2-21,24,36-37,39-40,47-48H,22-23,25-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.240	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082398 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5ccc(cc5)C(F)(F)F)c4c3)C2=O)c1 Show InChI InChI=1S/C41H38F3N5O3/c42-41(43,44)31-17-15-30(16-18-31)37-33-21-29(14-19-34(33)46-47-37)25-49-36(23-27-10-5-2-6-11-27)39(51)38(50)35(22-26-8-3-1-4-9-26)48(40(49)52)24-28-12-7-13-32(45)20-28/h1-21,35-36,38-39,50-51H,22-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.25	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082402 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES COc1ccc(cc1)-c1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12 Show InChI InChI=1S/C41H41N5O4/c1-50-33-18-16-31(17-19-33)38-34-22-30(15-20-35(34)43-44-38)26-46-37(24-28-11-6-3-7-12-28)40(48)39(47)36(23-27-9-4-2-5-10-27)45(41(46)49)25-29-13-8-14-32(42)21-29/h2-22,36-37,39-40,47-48H,23-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.260	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082399 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-3-[3...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)C2=O)c1 Show InChI InChI=1S/C40H38FN5O3/c41-31-17-15-30(16-18-31)37-33-21-29(14-19-34(33)43-44-37)25-46-36(23-27-10-5-2-6-11-27)39(48)38(47)35(22-26-8-3-1-4-9-26)45(40(46)49)24-28-12-7-13-32(42)20-28/h1-21,35-36,38-39,47-48H,22-25,42H2,(H,43,44)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.300	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM520 (1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	0.370	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50082404 ((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cccc(c5)C(F)(F)F)c4c3)C2=O)c1 Show InChI InChI=1S/C41H38F3N5O3/c42-41(43,44)31-15-8-14-30(23-31)37-33-20-29(17-18-34(33)46-47-37)25-49-36(22-27-11-5-2-6-12-27)39(51)38(50)35(21-26-9-3-1-4-10-26)48(40(49)52)24-28-13-7-16-32(45)19-28/h1-20,23,35-36,38-39,50-51H,21-22,24-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.610	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 -1 Protease				Bioorg Med Chem Lett 9: 3217-20 (1999) BindingDB Entry DOI: 10.7270/Q2B27TG8
					More data for this Ligand-Target Pair