Compile Data Set for Download or QSAR

Found 208 hits with Last Name = 'chmielewski' and Initial = 'j'   

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)	BDBM50069330 ((S)-2-((S)-2-{(2R,5S)-2-Benzyl-5-[(S)-2-((S)-2-ben...) Show SMILES COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)Cc1ccccc1)C(C)C)C(C)C Show InChI InChI=1S/C44H59N5O9/c1-27(2)37(42(54)49-38(28(3)4)43(55)57-7)48-41(53)34(23-31-17-11-8-12-18-31)25-36(50)35(24-32-19-13-9-14-20-32)47-40(52)29(5)45-39(51)30(6)46-44(56)58-26-33-21-15-10-16-22-33/h8-22,27-30,34-38,50H,23-26H2,1-7H3,(H,45,51)(H,46,56)(H,47,52)(H,48,53)(H,49,54)/t29-,30-,34+,35-,36?,37-,38-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory activity against HIV-1 Protease was determined				Bioorg Med Chem Lett 8: 699-704 (1999) BindingDB Entry DOI: 10.7270/Q20K27QJ
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM59224 (Pepstatin analog, 12) Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1ccc(Oc2ccc(O)cc2)cc1 |r| Show InChI InChI=1S/C53H76N6O11/c1-36(2)33-43(50(65)55-32-31-38-23-27-41(28-24-38)70-42-29-25-40(61)26-30-42)57-52(67)49(37(3)60)59-48(64)22-18-13-11-9-7-5-4-6-8-10-12-17-21-47(63)56-44(35-46(54)62)51(66)58-45(53(68)69)34-39-19-15-14-16-20-39/h14-16,19-20,23-30,36-37,43-45,49,60-61H,4-13,17-18,21-22,31-35H2,1-3H3,(H2,54,62)(H,55,65)(H,56,63)(H,57,67)(H,58,66)(H,59,64)(H,68,69)/t37?,43-,44-,45+,49-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	96	n/a	360	n/a	n/a	n/a	n/a	5.52	n/a
Purdue University					Assay Description A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.				Chem Biol 12: 439-44 (2005) Article DOI: 10.1016/j.chembiol.2005.02.004 BindingDB Entry DOI: 10.7270/Q2JD4V68
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163700 ((S)-2-[(S)-2-(15-{(S)-1-[(R)-1-(1-Carbamoyl-2-hydr...) Show SMILES CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)c(c1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NC(CO)C(N)=O Show InChI InChI=1S/C47H71N7O13/c1-4-30(2)41(45(62)51-36(29-55)43(48)60)53-46(63)42(31(3)56)52-40(59)23-19-14-12-10-8-6-5-7-9-11-13-18-22-39(58)49-34(27-33-24-25-38(57)37(28-33)54(66)67)44(61)50-35(47(64)65)26-32-20-16-15-17-21-32/h15-17,20-21,24-25,28,30-31,34-36,41-42,55-57H,4-14,18-19,22-23,26-27,29H2,1-3H3,(H2,48,60)(H,49,58)(H,50,61)(H,51,62)(H,52,59)(H,53,63)(H,64,65)/t30?,31?,34-,35-,36?,41+,42-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	102	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163699 ((S)-2-[(S)-2-(15-{(S)-1-[(R)-1-(1-Carbamoyl-2-hydr...) Show SMILES CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NC(CO)C(N)=O Show InChI InChI=1S/C47H71N7O12/c1-4-31(2)41(45(61)51-38(30-55)43(48)59)53-46(62)42(32(3)56)52-40(58)23-19-14-12-10-8-6-5-7-9-11-13-18-22-39(57)49-36(28-34-24-26-35(27-25-34)54(65)66)44(60)50-37(47(63)64)29-33-20-16-15-17-21-33/h15-17,20-21,24-27,31-32,36-38,41-42,55-56H,4-14,18-19,22-23,28-30H2,1-3H3,(H2,48,59)(H,49,57)(H,50,60)(H,51,61)(H,52,58)(H,53,62)(H,63,64)/t31?,32?,36-,37-,38?,41+,42-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163688 ((S)-2-[(S)-2-(15-{(S)-1-[(R)-1-(1-Carbamoyl-2-hydr...) Show SMILES CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NC(CO)C(N)=O Show InChI InChI=1S/C47H70F2N6O10/c1-4-30(2)41(45(62)53-38(29-56)43(50)60)55-46(63)42(31(3)57)54-40(59)23-19-14-12-10-8-6-5-7-9-11-13-18-22-39(58)51-36(28-33-24-25-34(48)35(49)26-33)44(61)52-37(47(64)65)27-32-20-16-15-17-21-32/h15-17,20-21,24-26,30-31,36-38,41-42,56-57H,4-14,18-19,22-23,27-29H2,1-3H3,(H2,50,60)(H,51,58)(H,52,61)(H,53,62)(H,54,59)(H,55,63)(H,64,65)/t30?,31?,36-,37-,38?,41+,42-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	106	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163711 ((S)-2-[(R)-2-(4-Benzyloxy-phenyl)-2-(15-{(S)-1-[(R...) Show SMILES CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(O)=O)c1ccc(OCc2ccccc2)cc1)C(C)O)C(=O)NC(CO)C(N)=O Show InChI InChI=1S/C53H76N6O11/c1-4-36(2)46(50(65)56-43(34-60)49(54)64)59-51(66)47(37(3)61)57-44(62)27-21-13-11-9-7-5-6-8-10-12-14-22-28-45(63)58-48(52(67)55-42(53(68)69)33-38-23-17-15-18-24-38)40-29-31-41(32-30-40)70-35-39-25-19-16-20-26-39/h15-20,23-26,29-32,36-37,42-43,46-48,60-61H,4-14,21-22,27-28,33-35H2,1-3H3,(H2,54,64)(H,55,67)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,68,69)/t36?,37?,42-,43?,46+,47-,48+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370636 (CHEMBL1791327) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)NC(CO)C(N)=O Show InChI InChI=1S/C48H74N6O10/c1-5-33(2)42(46(61)52-39(32-55)44(49)59)53-47(62)43(34(3)56)54(4)41(58)29-23-15-13-11-9-7-6-8-10-12-14-22-28-40(57)50-37(30-35-24-18-16-19-25-35)45(60)51-38(48(63)64)31-36-26-20-17-21-27-36/h16-21,24-27,33-34,37-39,42-43,55-56H,5-15,22-23,28-32H2,1-4H3,(H2,49,59)(H,50,57)(H,51,60)(H,52,61)(H,53,62)(H,63,64)/t33-,34-,37+,38-,39?,42+,43-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	112	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370640 (CHEMBL1791339) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(N)=O)C(C)O)C(=O)N[C@@](C)(C(N)=O)c1cccc2ccccc12 Show InChI InChI=1S/C52H75N7O10/c1-5-34(2)45(49(66)59-52(4,51(54)69)39-29-23-27-37-26-21-22-28-38(37)39)58-48(65)46(35(3)60)57-43(62)31-20-15-13-11-9-7-6-8-10-12-14-19-30-42(61)55-40(47(53)64)33-44(63)56-41(50(67)68)32-36-24-17-16-18-25-36/h16-18,21-29,34-35,40-41,45-46,60H,5-15,19-20,30-33H2,1-4H3,(H2,53,64)(H2,54,69)(H,55,61)(H,56,63)(H,57,62)(H,58,65)(H,59,66)(H,67,68)/t34-,35?,40+,41-,45+,46-,52+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	127	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370653 (CHEMBL1791328) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(cc1)C#N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)NC(CO)C(N)=O Show InChI InChI=1S/C49H73N7O10/c1-5-33(2)43(47(63)54-40(32-57)45(51)61)55-48(64)44(34(3)58)56(4)42(60)24-20-15-13-11-9-7-6-8-10-12-14-19-23-41(59)52-38(29-36-25-27-37(31-50)28-26-36)46(62)53-39(49(65)66)30-35-21-17-16-18-22-35/h16-18,21-22,25-28,33-34,38-40,43-44,57-58H,5-15,19-20,23-24,29-30,32H2,1-4H3,(H2,51,61)(H,52,59)(H,53,62)(H,54,63)(H,55,64)(H,65,66)/t33-,34-,38+,39-,40?,43+,44-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370638 (CHEMBL1791330) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)NC(CO)C(N)=O Show InChI InChI=1S/C49H76N6O10/c1-5-34(2)43(47(62)53-40(33-56)45(50)60)54-48(63)44(35(3)57)55(4)42(59)29-23-15-13-11-9-7-6-8-10-12-14-22-28-41(58)51-38(31-30-36-24-18-16-19-25-36)46(61)52-39(49(64)65)32-37-26-20-17-21-27-37/h16-21,24-27,34-35,38-40,43-44,56-57H,5-15,22-23,28-33H2,1-4H3,(H2,50,60)(H,51,58)(H,52,61)(H,53,62)(H,54,63)(H,64,65)/t34-,35-,38+,39-,40?,43+,44-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370648 (CHEMBL1791340) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(N)=O)[C@H](C)O)C(=O)NC(Cc1ccc(c(O)c1)[N+]([O-])=O)C(N)=O Show InChI InChI=1S/C48H72N8O13/c1-4-30(2)42(46(64)53-34(44(49)62)27-33-24-25-37(56(68)69)38(58)28-33)55-47(65)43(31(3)57)54-40(60)23-19-14-12-10-8-6-5-7-9-11-13-18-22-39(59)51-35(45(50)63)29-41(61)52-36(48(66)67)26-32-20-16-15-17-21-32/h15-17,20-21,24-25,28,30-31,34-36,42-43,57-58H,4-14,18-19,22-23,26-27,29H2,1-3H3,(H2,49,62)(H2,50,63)(H,51,59)(H,52,61)(H,53,64)(H,54,60)(H,55,65)(H,66,67)/t30-,31-,34?,35+,36-,42+,43-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	164	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM59223 (Pepstatin analog, 11) Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1ccc(Oc2ccccc2)cc1 |r| Show InChI InChI=1S/C53H76N6O10/c1-37(2)34-43(50(64)55-33-32-39-28-30-42(31-29-39)69-41-24-18-15-19-25-41)57-52(66)49(38(3)60)59-48(63)27-21-13-11-9-7-5-4-6-8-10-12-20-26-47(62)56-44(36-46(54)61)51(65)58-45(53(67)68)35-40-22-16-14-17-23-40/h14-19,22-25,28-31,37-38,43-45,49,60H,4-13,20-21,26-27,32-36H2,1-3H3,(H2,54,61)(H,55,64)(H,56,62)(H,57,66)(H,58,65)(H,59,63)(H,67,68)/t38?,43-,44-,45+,49-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	175	n/a	730	n/a	n/a	n/a	n/a	5.52	n/a
Purdue University					Assay Description A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.				Chem Biol 12: 439-44 (2005) Article DOI: 10.1016/j.chembiol.2005.02.004 BindingDB Entry DOI: 10.7270/Q2JD4V68
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370650 (CHEMBL1791331) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)NC(CO)C(N)=O Show InChI InChI=1S/C44H74N6O10/c1-7-30(4)38(42(57)47-34(28-51)40(45)55)49-43(58)39(31(5)52)50(6)36(54)26-22-17-15-13-11-9-8-10-12-14-16-21-25-35(53)48-37(29(2)3)41(56)46-33(44(59)60)27-32-23-19-18-20-24-32/h18-20,23-24,29-31,33-34,37-39,51-52H,7-17,21-22,25-28H2,1-6H3,(H2,45,55)(H,46,56)(H,47,57)(H,48,53)(H,49,58)(H,59,60)/t30-,31-,33-,34?,37+,38+,39-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	202	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM59213 (Pepstatin analog, 1) Show SMILES CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@H](C(C)O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(N)O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C78H122N14O20/c1-9-46(6)65(74(106)91-66(47(7)94)75(107)84-54(38-44(2)3)69(101)87-57(78(111)112)40-50-42-81-52-31-26-25-30-51(50)52)89-68(100)53(35-36-60(79)96)83-72(104)59-32-27-37-92(59)63(99)34-24-19-17-15-13-11-10-12-14-16-18-23-33-62(98)82-58(43-93)71(103)90-67(48(8)95)76(108)88-64(45(4)5)73(105)85-55(41-61(80)97)70(102)86-56(77(109)110)39-49-28-21-20-22-29-49/h20-22,25-26,28-31,42,44-48,53-59,61,64-67,81,93-95,97H,9-19,23-24,27,32-41,43,80H2,1-8H3,(H2,79,96)(H,82,98)(H,83,104)(H,84,107)(H,85,105)(H,86,102)(H,87,101)(H,88,108)(H,89,100)(H,90,103)(H,91,106)(H,109,110)(H,111,112)/t46?,47?,48?,53-,54-,55-,56-,57?,58+,59?,61?,64+,65-,66-,67+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	220	n/a	350	n/a	n/a	n/a	n/a	5.52	n/a
Purdue University					Assay Description The competitive assay requires two inhibitors to act by a purely competitive mechanism, whereas the binding site of on the inhibitors has been establ...				Chem Biol 12: 439-44 (2005) Article DOI: 10.1016/j.chembiol.2005.02.004 BindingDB Entry DOI: 10.7270/Q2JD4V68
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370413 (CHEMBL1791290) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C79H122N14O20/c1-9-47(6)66(75(107)92-68(49(8)96)77(109)87-56(39-46(4)5)71(103)89-59(79(112)113)41-51-43-82-53-31-26-25-30-52(51)53)90-69(101)54(35-36-62(80)97)84-74(106)61-32-27-37-93(61)65(100)34-24-19-17-15-13-11-10-12-14-16-18-23-33-64(99)83-60(44-94)73(105)91-67(48(7)95)76(108)86-55(38-45(2)3)70(102)85-57(42-63(81)98)72(104)88-58(78(110)111)40-50-28-21-20-22-29-50/h20-22,25-26,28-31,43,45-49,54-61,66-68,82,94-96H,9-19,23-24,27,32-42,44H2,1-8H3,(H2,80,97)(H2,81,98)(H,83,99)(H,84,106)(H,85,102)(H,86,108)(H,87,109)(H,88,104)(H,89,103)(H,90,101)(H,91,105)(H,92,107)(H,110,111)(H,112,113)/t47-,48+,49+,54+,55+,56+,57+,58+,59+,60+,61?,66+,67+,68+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Binding activity towards Human immunodeficiency virus-1 protease				Bioorg Med Chem Lett 14: 4297-300 (2004) Article DOI: 10.1016/j.bmcl.2004.05.081 BindingDB Entry DOI: 10.7270/Q2XG9RW0
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370413 (CHEMBL1791290) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O Show InChI InChI=1S/C79H122N14O20/c1-9-47(6)66(75(107)92-68(49(8)96)77(109)87-56(39-46(4)5)71(103)89-59(79(112)113)41-51-43-82-53-31-26-25-30-52(51)53)90-69(101)54(35-36-62(80)97)84-74(106)61-32-27-37-93(61)65(100)34-24-19-17-15-13-11-10-12-14-16-18-23-33-64(99)83-60(44-94)73(105)91-67(48(7)95)76(108)86-55(38-45(2)3)70(102)85-57(42-63(81)98)72(104)88-58(78(110)111)40-50-28-21-20-22-29-50/h20-22,25-26,28-31,43,45-49,54-61,66-68,82,94-96H,9-19,23-24,27,32-42,44H2,1-8H3,(H2,80,97)(H2,81,98)(H,83,99)(H,84,106)(H,85,102)(H,86,108)(H,87,109)(H,88,104)(H,89,103)(H,90,101)(H,91,105)(H,92,107)(H,110,111)(H,112,113)/t47-,48+,49+,54+,55+,56+,57+,58+,59+,60+,61?,66+,67+,68+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus-1 protease; (Dimerization inhibitor)				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163694 ((S)-3-(4-Benzoyl-phenyl)-2-((S)-3-carbamoyl-2-{15-...) Show SMILES CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C51H70N6O9/c1-3-35(2)46(50(64)55-40(48(53)62)32-36-22-16-14-17-23-36)57-45(60)27-21-13-11-9-7-5-4-6-8-10-12-20-26-44(59)54-41(34-43(52)58)49(63)56-42(51(65)66)33-37-28-30-39(31-29-37)47(61)38-24-18-15-19-25-38/h14-19,22-25,28-31,35,40-42,46H,3-13,20-21,26-27,32-34H2,1-2H3,(H2,52,58)(H2,53,62)(H,54,59)(H,55,64)(H,56,63)(H,57,60)(H,65,66)/t35?,40-,41+,42+,46+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	223	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163710 (((S)-3-Carbamoyl-2-{15-[(S)-1-((R)-1-carbamoyl-2-p...) Show SMILES CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC(C1CCCCC1)C(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C43H70N6O8/c1-3-30(2)38(42(55)47-33(40(45)53)28-31-22-16-14-17-23-31)48-37(52)27-21-13-11-9-7-5-4-6-8-10-12-20-26-36(51)46-34(29-35(44)50)41(54)49-39(43(56)57)32-24-18-15-19-25-32/h14,16-17,22-23,30,32-34,38-39H,3-13,15,18-21,24-29H2,1-2H3,(H2,44,50)(H2,45,53)(H,46,51)(H,47,55)(H,48,52)(H,49,54)(H,56,57)/t30?,33-,34+,38+,39?/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	254	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163717 (2-((S)-3-Carbamoyl-2-{15-[(S)-1-((R)-1-carbamoyl-2...) Show SMILES CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC(Cc1ccc2ccccc2c1)C(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C48H68N6O8/c1-3-33(2)44(47(60)52-38(45(50)58)30-34-21-15-14-16-22-34)54-43(57)26-18-13-11-9-7-5-4-6-8-10-12-17-25-42(56)51-39(32-41(49)55)46(59)53-40(48(61)62)31-35-27-28-36-23-19-20-24-37(36)29-35/h14-16,19-24,27-29,33,38-40,44H,3-13,17-18,25-26,30-32H2,1-2H3,(H2,49,55)(H2,50,58)(H,51,56)(H,52,60)(H,53,59)(H,54,57)(H,61,62)/t33?,38-,39+,40?,44+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	267	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163696 ((S)-2-((S)-3-Carbamoyl-2-{15-[(S)-1-((R)-1-carbamo...) Show SMILES CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C45H68N6O8/c1-3-32(2)41(44(57)50-36(42(47)55)30-34-24-18-15-19-25-34)51-40(54)27-21-13-11-9-7-5-4-6-8-10-12-20-26-39(53)48-37(31-38(46)52)43(56)49-35(45(58)59)29-28-33-22-16-14-17-23-33/h14-19,22-25,32,35-37,41H,3-13,20-21,26-31H2,1-2H3,(H2,46,52)(H2,47,55)(H,48,53)(H,49,56)(H,50,57)(H,51,54)(H,58,59)/t32?,35-,36+,37-,41-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	268	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370643 (CHEMBL1791333) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H]([C@H](C)O)N(C)C(=O)CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)NC(CO)C(N)=O Show InChI InChI=1S/C45H76N6O10/c1-7-31(4)39(43(58)49-36(29-52)41(46)56)50-44(59)40(32(5)53)51(6)38(55)26-22-17-15-13-11-9-8-10-12-14-16-21-25-37(54)47-34(27-30(2)3)42(57)48-35(45(60)61)28-33-23-19-18-20-24-33/h18-20,23-24,30-32,34-36,39-40,52-53H,7-17,21-22,25-29H2,1-6H3,(H2,46,56)(H,47,54)(H,48,57)(H,49,58)(H,50,59)(H,60,61)/t31-,32-,34?,35-,36?,39+,40-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	273	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163707 (2-((S)-3-Carbamoyl-2-{15-[(S)-1-((R)-1-carbamoyl-2...) Show SMILES CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC(CC1CCCCC1)C(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C44H72N6O8/c1-3-31(2)40(43(56)48-34(41(46)54)28-32-22-16-14-17-23-32)50-39(53)27-21-13-11-9-7-5-4-6-8-10-12-20-26-38(52)47-35(30-37(45)51)42(55)49-36(44(57)58)29-33-24-18-15-19-25-33/h14,16-17,22-23,31,33-36,40H,3-13,15,18-21,24-30H2,1-2H3,(H2,45,51)(H2,46,54)(H,47,52)(H,48,56)(H,49,55)(H,50,53)(H,57,58)/t31?,34-,35+,36?,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	285	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370654 (CHEMBL1791341) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(N)=O Show InChI InChI=1S/C55H77N7O11/c1-4-36(2)48(53(70)60-42(51(56)68)33-39-29-31-41(32-30-39)50(67)40-25-19-16-20-26-40)62-54(71)49(37(3)63)61-46(65)28-22-14-12-10-8-6-5-7-9-11-13-21-27-45(64)58-43(52(57)69)35-47(66)59-44(55(72)73)34-38-23-17-15-18-24-38/h15-20,23-26,29-32,36-37,42-44,48-49,63H,4-14,21-22,27-28,33-35H2,1-3H3,(H2,56,68)(H2,57,69)(H,58,64)(H,59,66)(H,60,70)(H,61,65)(H,62,71)(H,72,73)/t36-,37-,42-,43+,44-,48+,49-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	314	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370645 (CHEMBL1791342) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C57H82N8O11/c1-4-38(2)50(55(73)63-45(35-41-28-20-16-21-29-41)54(72)62-43(52(58)70)34-40-26-18-15-19-27-40)65-56(74)51(39(3)66)64-48(68)33-25-14-12-10-8-6-5-7-9-11-13-24-32-47(67)60-44(53(59)71)37-49(69)61-46(57(75)76)36-42-30-22-17-23-31-42/h15-23,26-31,38-39,43-46,50-51,66H,4-14,24-25,32-37H2,1-3H3,(H2,58,70)(H2,59,71)(H,60,67)(H,61,69)(H,62,72)(H,63,73)(H,64,68)(H,65,74)(H,75,76)/t38-,39-,43-,44+,45-,46-,50+,51-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	361	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163692 ((S)-2-((S)-3-Carbamoyl-2-{15-[(S)-1-((R)-1-carbamo...) Show SMILES CCC(C)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(O)=O)C(=O)N[C@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C44H65N7O10/c1-3-30(2)40(43(57)48-34(41(46)55)27-31-19-15-14-16-20-31)50-39(54)22-18-13-11-9-7-5-4-6-8-10-12-17-21-38(53)47-35(29-37(45)52)42(56)49-36(44(58)59)28-32-23-25-33(26-24-32)51(60)61/h14-16,19-20,23-26,30,34-36,40H,3-13,17-18,21-22,27-29H2,1-2H3,(H2,45,52)(H2,46,55)(H,47,53)(H,48,57)(H,49,56)(H,50,54)(H,58,59)/t30?,34-,35+,36+,40+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	384	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370641 (CHEMBL1791318) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(N)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O Show InChI InChI=1S/C55H79N7O11/c1-4-37(2)49(53(69)60-43(51(56)67)33-40-29-31-42(32-30-40)73-36-41-25-19-16-20-26-41)62-54(70)50(38(3)63)61-47(65)28-22-14-12-10-8-6-5-7-9-11-13-21-27-46(64)58-44(52(57)68)35-48(66)59-45(55(71)72)34-39-23-17-15-18-24-39/h15-20,23-26,29-32,37-38,43-45,49-50,63H,4-14,21-22,27-28,33-36H2,1-3H3,(H2,56,67)(H2,57,68)(H,58,64)(H,59,66)(H,60,69)(H,61,65)(H,62,70)(H,71,72)/t37-,38-,43-,44+,45-,49+,50-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	414	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM59220 (Pepstatin analog, 8) Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C47H72N6O11/c1-31(2)27-35(44(60)49-26-25-34-23-24-38(55)39(56)29-34)51-46(62)43(32(3)54)53-42(59)22-18-13-11-9-7-5-4-6-8-10-12-17-21-41(58)50-36(30-40(48)57)45(61)52-37(47(63)64)28-33-19-15-14-16-20-33/h14-16,19-20,23-24,29,31-32,35-37,43,54-56H,4-13,17-18,21-22,25-28,30H2,1-3H3,(H2,48,57)(H,49,60)(H,50,58)(H,51,62)(H,52,61)(H,53,59)(H,63,64)/t32?,35-,36-,37+,43-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	600	n/a	2.90E+3	n/a	n/a	n/a	n/a	5.52	n/a
Purdue University					Assay Description A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.				Chem Biol 12: 439-44 (2005) Article DOI: 10.1016/j.chembiol.2005.02.004 BindingDB Entry DOI: 10.7270/Q2JD4V68
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM59222 (Pepstatin analog, 10) Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1ccc(N)cc1 |r| Show InChI InChI=1S/C47H73N7O9/c1-32(2)29-37(44(59)50-28-27-34-23-25-36(48)26-24-34)52-46(61)43(33(3)55)54-42(58)22-18-13-11-9-7-5-4-6-8-10-12-17-21-41(57)51-38(31-40(49)56)45(60)53-39(47(62)63)30-35-19-15-14-16-20-35/h14-16,19-20,23-26,32-33,37-39,43,55H,4-13,17-18,21-22,27-31,48H2,1-3H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t33?,37-,38-,39+,43-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	650	n/a	2.50E+3	n/a	n/a	n/a	n/a	5.52	n/a
Purdue University					Assay Description A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.				Chem Biol 12: 439-44 (2005) Article DOI: 10.1016/j.chembiol.2005.02.004 BindingDB Entry DOI: 10.7270/Q2JD4V68
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM59219 (Pepstatin analog, 7) Show SMILES COc1ccc(CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)C(C)O)cc1 |r| Show InChI InChI=1S/C48H74N6O10/c1-33(2)30-38(45(59)50-29-28-35-24-26-37(64-4)27-25-35)52-47(61)44(34(3)55)54-43(58)23-19-14-12-10-8-6-5-7-9-11-13-18-22-42(57)51-39(32-41(49)56)46(60)53-40(48(62)63)31-36-20-16-15-17-21-36/h15-17,20-21,24-27,33-34,38-40,44,55H,5-14,18-19,22-23,28-32H2,1-4H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40+,44-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	720	n/a	2.70E+3	n/a	n/a	n/a	n/a	5.52	n/a
Purdue University					Assay Description A zhang-poorman assay confirms a competitive inhibition mechanism or inhibit HIV-1 PR as a dimerization or mixed type inhibitor.				Chem Biol 12: 439-44 (2005) Article DOI: 10.1016/j.chembiol.2005.02.004 BindingDB Entry DOI: 10.7270/Q2JD4V68
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM59216 (Pepstatin analog, 4) Show SMILES CC(C)C[C@@H](NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)NCCc1cccc(O)c1 |r| Show InChI InChI=1S/C47H72N6O10/c1-32(2)28-37(44(59)49-27-26-35-22-19-23-36(55)29-35)51-46(61)43(33(3)54)53-42(58)25-18-13-11-9-7-5-4-6-8-10-12-17-24-41(57)50-38(31-40(48)56)45(60)52-39(47(62)63)30-34-20-15-14-16-21-34/h14-16,19-23,29,32-33,37-39,43,54-55H,4-13,17-18,24-28,30-31H2,1-3H3,(H2,48,56)(H,49,59)(H,50,57)(H,51,61)(H,52,60)(H,53,58)(H,62,63)/t33?,37-,38-,39+,43-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.13E+3	n/a	4.40E+3	n/a	n/a	n/a	n/a	5.52	n/a
Purdue University					Assay Description The competitive assay requires two inhibitors to act by a purely competitive mechanism, whereas the binding site of on the inhibitors has been establ...				Chem Biol 12: 439-44 (2005) Article DOI: 10.1016/j.chembiol.2005.02.004 BindingDB Entry DOI: 10.7270/Q2JD4V68
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50479598 (CHEMBL478672) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C52H66N6O12S2/c1-36(2)29-42(49(62)56-41(48(53)61)30-37-15-7-3-8-16-37)57-50(63)44(54-46(59)32-69-39-19-11-5-12-20-39)34-71-27-25-67-23-24-68-26-28-72-35-45(55-47(60)33-70-40-21-13-6-14-22-40)51(64)58-43(52(65)66)31-38-17-9-4-10-18-38/h3-22,36,41-45H,23-35H2,1-2H3,(H2,53,61)(H,54,59)(H,55,60)(H,56,62)(H,57,63)(H,58,64)(H,65,66)/t41-,42-,43-,44-,45-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay				Bioorg Med Chem 17: 967-76 (2009) Article DOI: 10.1016/j.bmc.2008.02.060 BindingDB Entry DOI: 10.7270/Q2QN69K9
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM59217 (Pepstatin analog, 5) Show SMILES COc1cccc(CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)C(C)O)c1 |r| Show InChI InChI=1S/C48H74N6O10/c1-33(2)29-38(45(59)50-28-27-36-23-20-24-37(30-36)64-4)52-47(61)44(34(3)55)54-43(58)26-19-14-12-10-8-6-5-7-9-11-13-18-25-42(57)51-39(32-41(49)56)46(60)53-40(48(62)63)31-35-21-16-15-17-22-35/h15-17,20-24,30,33-34,38-40,44,55H,5-14,18-19,25-29,31-32H2,1-4H3,(H2,49,56)(H,50,59)(H,51,57)(H,52,61)(H,53,60)(H,54,58)(H,62,63)/t34?,38-,39-,40+,44-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.29E+3	n/a	4.90E+3	n/a	n/a	n/a	n/a	5.52	n/a
Purdue University					Assay Description The competitive assay requires two inhibitors to act by a purely competitive mechanism, whereas the binding site of on the inhibitors has been establ...				Chem Biol 12: 439-44 (2005) Article DOI: 10.1016/j.chembiol.2005.02.004 BindingDB Entry DOI: 10.7270/Q2JD4V68
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50479600 (CHEMBL504512) Show SMILES CCCCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCCC)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C50H78N6O10S2/c1-5-7-9-17-23-44(57)52-42(48(61)55-40(31-36(3)4)47(60)54-39(46(51)59)32-37-19-13-11-14-20-37)34-67-29-27-65-25-26-66-28-30-68-35-43(53-45(58)24-18-10-8-6-2)49(62)56-41(50(63)64)33-38-21-15-12-16-22-38/h11-16,19-22,36,39-43H,5-10,17-18,23-35H2,1-4H3,(H2,51,59)(H,52,57)(H,53,58)(H,54,60)(H,55,61)(H,56,62)(H,63,64)/t39-,40-,41-,42-,43-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay				Bioorg Med Chem 17: 967-76 (2009) Article DOI: 10.1016/j.bmc.2008.02.060 BindingDB Entry DOI: 10.7270/Q2QN69K9
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50215900 (CHEMBL251733 | N-(3,4,5-trihydroxyphenethyl)oleami...) Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCc1cc(O)c(O)c(O)c1 Show InChI InChI=1S/C26H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)27-19-18-22-20-23(28)26(31)24(29)21-22/h9-10,20-21,28-29,31H,2-8,11-19H2,1H3,(H,27,30)/b10-9-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of anthrax lethal factor by FRET assay				Bioorg Med Chem Lett 17: 4575-8 (2007) Article DOI: 10.1016/j.bmcl.2007.05.089 BindingDB Entry DOI: 10.7270/Q2W958X3
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50375787 (CHEMBL403034) Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCc1ccc(O)c(O)c1 Show InChI InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)26-21-22-18-19-23(27)24(28)20-22/h9-10,18-20,27-28H,2-8,11-17,21H2,1H3,(H,26,29)/b10-9-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor by FRET assay				Bioorg Med Chem Lett 18: 2467-70 (2008) Article DOI: 10.1016/j.bmcl.2008.02.044 BindingDB Entry DOI: 10.7270/Q27M08T2
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50479594 (CHEMBL510483) Show SMILES CCCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCC)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C48H74N6O10S2/c1-5-7-11-21-42(55)50-40(46(59)53-38(29-34(3)4)45(58)52-37(44(49)57)30-35-17-13-9-14-18-35)32-65-27-25-63-23-24-64-26-28-66-33-41(51-43(56)22-12-8-6-2)47(60)54-39(48(61)62)31-36-19-15-10-16-20-36/h9-10,13-20,34,37-41H,5-8,11-12,21-33H2,1-4H3,(H2,49,57)(H,50,55)(H,51,56)(H,52,58)(H,53,59)(H,54,60)(H,61,62)/t37-,38-,39-,40-,41-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay				Bioorg Med Chem 17: 967-76 (2009) Article DOI: 10.1016/j.bmc.2008.02.060 BindingDB Entry DOI: 10.7270/Q2QN69K9
					More data for this Ligand-Target Pair
Capsid scaffolding protein (Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)	BDBM59214 (Pepstatin analog, 2) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C48H73N7O10/c1-32(2)28-37(45(61)52-36(44(50)60)29-34-22-16-14-17-23-34)53-47(63)43(33(3)56)55-42(59)27-21-13-11-9-7-5-4-6-8-10-12-20-26-41(58)51-38(31-40(49)57)46(62)54-39(48(64)65)30-35-24-18-15-19-25-35/h14-19,22-25,32-33,36-39,43,56H,4-13,20-21,26-31H2,1-3H3,(H2,49,57)(H2,50,60)(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,59)(H,64,65)/t33?,36-,37-,38+,39+,43-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	5.90E+3	n/a	n/a	n/a	n/a	5.52	n/a
Purdue University					Assay Description The competitive assay requires two inhibitors to act by a purely competitive mechanism, whereas the binding site of on the inhibitors has been establ...				Chem Biol 12: 439-44 (2005) Article DOI: 10.1016/j.chembiol.2005.02.004 BindingDB Entry DOI: 10.7270/Q2JD4V68
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50370412 (CHEMBL449777) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C48H73N7O10/c1-32(2)28-37(45(61)52-36(44(50)60)29-34-22-16-14-17-23-34)53-47(63)43(33(3)56)55-42(59)27-21-13-11-9-7-5-4-6-8-10-12-20-26-41(58)51-38(31-40(49)57)46(62)54-39(48(64)65)30-35-24-18-15-19-25-35/h14-19,22-25,32-33,36-39,43,56H,4-13,20-21,26-31H2,1-3H3,(H2,49,57)(H2,50,60)(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,59)(H,64,65)/t33-,36-,37-,38-,39-,43-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay				Bioorg Med Chem 17: 967-76 (2009) Article DOI: 10.1016/j.bmc.2008.02.060 BindingDB Entry DOI: 10.7270/Q2QN69K9
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50370412 (CHEMBL449777) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C48H73N7O10/c1-32(2)28-37(45(61)52-36(44(50)60)29-34-22-16-14-17-23-34)53-47(63)43(33(3)56)55-42(59)27-21-13-11-9-7-5-4-6-8-10-12-20-26-41(58)51-38(31-40(49)57)46(62)54-39(48(64)65)30-35-24-18-15-19-25-35/h14-19,22-25,32-33,36-39,43,56H,4-13,20-21,26-31H2,1-3H3,(H2,49,57)(H2,50,60)(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,59)(H,64,65)/t33-,36-,37-,38-,39-,43-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Binding activity towards Human immunodeficiency virus-1 protease				Bioorg Med Chem Lett 14: 4297-300 (2004) Article DOI: 10.1016/j.bmcl.2004.05.081 BindingDB Entry DOI: 10.7270/Q2XG9RW0
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50215899 (CHEMBL250711 | N-oleoyl-dopamine | Oleoyl dopamine...) Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCc1ccc(O)c(O)c1 Show InChI InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of anthrax lethal factor by FRET assay				Bioorg Med Chem Lett 17: 4575-8 (2007) Article DOI: 10.1016/j.bmcl.2007.05.089 BindingDB Entry DOI: 10.7270/Q2W958X3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50163697 ((S)-2-[(R)-3-Carbamoyl-3-(15-{(S)-1-[(S)-1-((S)-1-...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(N)=O)C(C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C48H73N7O10/c1-32(2)28-38(46(62)53-36(44(49)60)29-34-22-16-14-17-23-34)54-47(63)43(33(3)56)55-41(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-40(57)51-37(45(50)61)31-42(59)52-39(48(64)65)30-35-24-18-15-19-25-35/h14-19,22-25,32-33,36-39,43,56H,4-13,20-21,26-31H2,1-3H3,(H2,49,60)(H2,50,61)(H,51,57)(H,52,59)(H,53,62)(H,54,63)(H,55,58)(H,64,65)/t33?,36-,37+,38-,39-,43-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibitory concentration against human immunodeficiency virus -1 protease				J Med Chem 48: 2239-42 (2005) Article DOI: 10.1021/jm049581j BindingDB Entry DOI: 10.7270/Q2H70GK3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50069332 ((S)-2-[(S)-2-((S)-2-{(S)-2-[(S)-2-((S)-2-tert-Buto...) Show SMILES COC(=O)[C@@H](NC(=S)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(C)C Show InChI InChI=1S/C40H58N6O8S/c1-23(2)31(37(55)46-32(24(3)4)38(51)53-10)45-36(50)30(22-28-19-15-12-16-20-28)44-35(49)29(21-27-17-13-11-14-18-27)43-34(48)25(5)41-33(47)26(6)42-39(52)54-40(7,8)9/h11-20,23-26,29-32H,21-22H2,1-10H3,(H,41,47)(H,42,52)(H,43,48)(H,44,49)(H,45,50)(H,46,55)/t25-,26-,29-,30-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Binding affinity was evaluated for competitive inhibition of HIV-1 Protease				Bioorg Med Chem Lett 8: 699-704 (1999) BindingDB Entry DOI: 10.7270/Q20K27QJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50150552 ((E)-3-{(S)-1-[((S)-Carbamoyl-{11-[(S)-1-((S)-1-car...) Show SMILES CCC(C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\C(O)=O)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C43H61N7O9/c1-3-29(2)37(43(59)48-32(39(44)55)27-30-19-13-11-14-20-30)49-34(51)23-17-9-7-5-4-6-8-10-18-26-46-42(58)38(40(45)56)50-41(57)33(28-31-21-15-12-16-22-31)47-35(52)24-25-36(53)54/h11-16,19-22,24-25,29,32-33,37-38H,3-10,17-18,23,26-28H2,1-2H3,(H2,44,55)(H2,45,56)(H,46,58)(H,47,52)(H,48,59)(H,49,51)(H,50,57)(H,53,54)/b25-24+/t29?,32-,33-,37-,38-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Binding activity towards Human immunodeficiency virus-1 protease				Bioorg Med Chem Lett 14: 4297-300 (2004) Article DOI: 10.1016/j.bmcl.2004.05.081 BindingDB Entry DOI: 10.7270/Q2XG9RW0
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50215901 (CHEMBL251734 | N-hydroxy-4-(2-oleamidoethyl)benzam...) Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCCc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C27H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-23-22-24-18-20-25(21-19-24)27(31)29-32/h9-10,18-21,32H,2-8,11-17,22-23H2,1H3,(H,28,30)(H,29,31)/b10-9-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of anthrax lethal factor by FRET assay				Bioorg Med Chem Lett 17: 4575-8 (2007) Article DOI: 10.1016/j.bmcl.2007.05.089 BindingDB Entry DOI: 10.7270/Q2W958X3
					More data for this Ligand-Target Pair
Lethal factor (Bacillus anthracis)	BDBM50375786 (CHEMBL271701) Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)NCc1ccc(cc1)C(=O)NO Show InChI InChI=1S/C26H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)27-22-23-18-20-24(21-19-23)26(30)28-31/h9-10,18-21,31H,2-8,11-17,22H2,1H3,(H,27,29)(H,28,30)/b10-9-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor by FRET assay				Bioorg Med Chem Lett 18: 2467-70 (2008) Article DOI: 10.1016/j.bmcl.2008.02.044 BindingDB Entry DOI: 10.7270/Q27M08T2
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50479603 (CHEMBL446001) Show SMILES CCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCC)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C46H70N6O10S2/c1-5-7-19-40(53)48-38(44(57)51-36(27-32(3)4)43(56)50-35(42(47)55)28-33-15-11-9-12-16-33)30-63-25-23-61-21-22-62-24-26-64-31-39(49-41(54)20-8-6-2)45(58)52-37(46(59)60)29-34-17-13-10-14-18-34/h9-18,32,35-39H,5-8,19-31H2,1-4H3,(H2,47,55)(H,48,53)(H,49,54)(H,50,56)(H,51,57)(H,52,58)(H,59,60)/t35-,36-,37-,38-,39-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay				Bioorg Med Chem 17: 967-76 (2009) Article DOI: 10.1016/j.bmc.2008.02.060 BindingDB Entry DOI: 10.7270/Q2QN69K9
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50479593 (CHEMBL498854) Show SMILES CCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C44H66N6O10S2/c1-5-13-38(51)46-36(42(55)49-34(25-30(3)4)41(54)48-33(40(45)53)26-31-15-9-7-10-16-31)28-61-23-21-59-19-20-60-22-24-62-29-37(47-39(52)14-6-2)43(56)50-35(44(57)58)27-32-17-11-8-12-18-32/h7-12,15-18,30,33-37H,5-6,13-14,19-29H2,1-4H3,(H2,45,53)(H,46,51)(H,47,52)(H,48,54)(H,49,55)(H,50,56)(H,57,58)/t33-,34-,35-,36-,37-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay				Bioorg Med Chem 17: 967-76 (2009) Article DOI: 10.1016/j.bmc.2008.02.060 BindingDB Entry DOI: 10.7270/Q2QN69K9
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50479592 (CHEMBL450301) Show SMILES CCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CC)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C42H62N6O10S2/c1-5-36(49)44-34(40(53)47-32(23-28(3)4)39(52)46-31(38(43)51)24-29-13-9-7-10-14-29)26-59-21-19-57-17-18-58-20-22-60-27-35(45-37(50)6-2)41(54)48-33(42(55)56)25-30-15-11-8-12-16-30/h7-16,28,31-35H,5-6,17-27H2,1-4H3,(H2,43,51)(H,44,49)(H,45,50)(H,46,52)(H,47,53)(H,48,54)(H,55,56)/t31-,32-,33-,34-,35-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.69E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by competitive inhibition assay				Bioorg Med Chem 17: 967-76 (2009) Article DOI: 10.1016/j.bmc.2008.02.060 BindingDB Entry DOI: 10.7270/Q2QN69K9
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50479599 (CHEMBL508493) Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C58H90N6O10S2/c1-3-42(2)53(57(70)62-47(54(59)67)38-45-26-12-6-13-27-45)64-56(69)50(61-52(66)31-19-17-25-44-22-10-5-11-23-44)41-76-37-35-74-33-32-73-34-36-75-40-49(60-51(65)30-18-16-24-43-20-8-4-9-21-43)55(68)63-48(58(71)72)39-46-28-14-7-15-29-46/h6-7,12-15,26-29,42-44,47-50,53H,3-5,8-11,16-25,30-41H2,1-2H3,(H2,59,67)(H,60,65)(H,61,66)(H,62,70)(H,63,68)(H,64,69)(H,71,72)/t42-,47+,48+,49+,50+,53+/m1/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.01E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay				Bioorg Med Chem 17: 967-76 (2009) Article DOI: 10.1016/j.bmc.2008.02.060 BindingDB Entry DOI: 10.7270/Q2QN69K9
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50479596 (CHEMBL454643) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)NC(=O)CCCCC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C58H90N6O10S2/c1-42(2)37-48(55(68)62-47(54(59)67)38-45-25-11-5-12-26-45)63-56(69)50(60-52(65)29-17-15-23-43-19-7-3-8-20-43)40-75-35-33-73-31-32-74-34-36-76-41-51(61-53(66)30-18-16-24-44-21-9-4-10-22-44)57(70)64-49(58(71)72)39-46-27-13-6-14-28-46/h5-6,11-14,25-28,42-44,47-51H,3-4,7-10,15-24,29-41H2,1-2H3,(H2,59,67)(H,60,65)(H,61,66)(H,62,68)(H,63,69)(H,64,70)(H,71,72)/t47-,48-,49-,50-,51-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of HIV1 protease dimerization by Zhang-Poorman kinetic assay				Bioorg Med Chem 17: 967-76 (2009) Article DOI: 10.1016/j.bmc.2008.02.060 BindingDB Entry DOI: 10.7270/Q2QN69K9
					More data for this Ligand-Target Pair

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