Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50029110   

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)	BDBM591 ((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...) Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM590 ((2R,4S)-2-[(R)-(ethylcarbamoyl)(1-phenylacetamido)...) Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC |r| Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30+,35-,36-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM636 ((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...) Show SMILES [H][C@]1(N[C@@H](C(=O)NCC(O)CNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C49H60N8O7S2/c1-48(2)40(56-46(65-48)38(42(61)50-27-33-21-13-7-14-22-33)54-36(59)25-31-17-9-5-10-18-31)44(63)52-29-35(58)30-53-45(64)41-49(3,4)66-47(57-41)39(43(62)51-28-34-23-15-8-16-24-34)55-37(60)26-32-19-11-6-12-20-32/h5-24,35,38-41,46-47,56-58H,25-30H2,1-4H3,(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,59)(H,55,60)/t38-,39-,40+,41+,46-,47-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50281566 (1N-propyl-2-benzylcarboxamido-2-[4-[2-[2-benzylcar...) Show SMILES CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)N(C)CCN(C)C(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1 Show InChI InChI=1S/C41H60N8O6S2/c1-9-21-43-35(53)31(45-29(51)25-27-19-15-12-16-20-27)37-47-33(41(5,6)57-37)39(55)49(8)23-22-48(7)38(54)32-40(3,4)56-36(46-32)30(34(52)42-10-2)44-28(50)24-26-17-13-11-14-18-26/h11-20,30-33,36-37,46-47H,9-10,21-25H2,1-8H3,(H,42,52)(H,43,53)(H,44,50)(H,45,51)/t30-,31-,32+,33+,36-,37-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50281571 (1N-benzyl-2-[4-[4-[2-benzylcarbamoyl(benzylcarboxa...) Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NC[C@H](O)[C@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 Show InChI InChI=1S/C50H62N8O8S2/c1-49(2)41(57-47(67-49)39(43(63)51-27-33-21-13-7-14-22-33)55-37(61)25-31-17-9-5-10-18-31)45(65)53-29-35(59)36(60)30-54-46(66)42-50(3,4)68-48(58-42)40(44(64)52-28-34-23-15-8-16-24-34)56-38(62)26-32-19-11-6-12-20-32/h5-24,35-36,39-42,47-48,57-60H,25-30H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)/t35-,36+,39-,40-,41+,42+,47-,48-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50281568 (1N-benzyl-2-[4-[4-[2-benzylcarbamoyl(benzylcarboxa...) Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NC[C@@H](O)[C@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 Show InChI InChI=1S/C50H62N8O8S2/c1-49(2)41(57-47(67-49)39(43(63)51-27-33-21-13-7-14-22-33)55-37(61)25-31-17-9-5-10-18-31)45(65)53-29-35(59)36(60)30-54-46(66)42-50(3,4)68-48(58-42)40(44(64)52-28-34-23-15-8-16-24-34)56-38(62)26-32-19-11-6-12-20-32/h5-24,35-36,39-42,47-48,57-60H,25-30H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)/t35-,36-,39-,40-,41+,42+,47-,48-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50281567 (1N-propyl-2-benzylcarboxamido-2-[4-{2-[2-benzylcar...) Show SMILES CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(CO)NC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1 Show InChI InChI=1S/C40H58N8O7S2/c1-7-19-42-34(53)30(46-28(51)21-25-17-13-10-14-18-25)38-47-31(39(3,4)56-38)35(54)43-22-26(23-49)44-36(55)32-40(5,6)57-37(48-32)29(33(52)41-8-2)45-27(50)20-24-15-11-9-12-16-24/h9-18,26,29-32,37-38,47-49H,7-8,19-23H2,1-6H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,50)(H,46,51)/t26?,29-,30-,31+,32+,37-,38-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50281569 (1N-benzyl-2-[4-[4-[2-benzylcarbamoyl(benzylcarboxa...) Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NC[C@H](O)[C@@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 Show InChI InChI=1S/C50H62N8O8S2/c1-49(2)41(57-47(67-49)39(43(63)51-27-33-21-13-7-14-22-33)55-37(61)25-31-17-9-5-10-18-31)45(65)53-29-35(59)36(60)30-54-46(66)42-50(3,4)68-48(58-42)40(44(64)52-28-34-23-15-8-16-24-34)56-38(62)26-32-19-11-6-12-20-32/h5-24,35-36,39-42,47-48,57-60H,25-30H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)/t35-,36-,39+,40+,41-,42-,47+,48+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50281570 (1N-benzyl-2-[4-{4-[2-benzylcarbamoyl(benzylcarboxa...) Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 Show InChI InChI=1S/C50H62N8O6S2/c1-49(2)41(57-47(65-49)39(43(61)53-31-35-23-13-7-14-24-35)55-37(59)29-33-19-9-5-10-20-33)45(63)51-27-17-18-28-52-46(64)42-50(3,4)66-48(58-42)40(44(62)54-32-36-25-15-8-16-26-36)56-38(60)30-34-21-11-6-12-22-34/h5-16,19-26,39-42,47-48,57-58H,17-18,27-32H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t39-,40-,41+,42+,47-,48-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM635 ((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...) Show SMILES [H][C@]1(N[C@@H](C(=O)NCCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39-,40+,41+,46-,47-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	540	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity				Bioorg Med Chem Lett 3: 503-508 (1993) Article DOI: 10.1016/S0960-894X(01)81216-6 BindingDB Entry DOI: 10.7270/Q2GH9HXV
					More data for this Ligand-Target Pair