Compile Data Set for Download or QSAR

Found 126151 hits with Last Name = 'lo' and Initial = 'm'   

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
5-hydroxytryptamine receptor 3A/3B (Rattus norvegicus-RAT)	BDBM50282059 (CHEMBL433452 | quinuclidine derivative) Show SMILES O=C(N[C@H]1CN2CCC1CC2)c1cccc2ccccc12 |wD:3.2,(5.68,-6.17,;5.7,-7.71,;7.04,-8.46,;8.37,-7.69,;9.7,-8.46,;11.03,-7.69,;10.21,-6.38,;9.12,-7.48,;8.35,-6.15,;9.69,-5.38,;11.03,-6.15,;4.37,-8.48,;4.37,-10.03,;3.02,-10.8,;1.69,-10.03,;1.69,-8.49,;.37,-7.72,;.36,-6.2,;1.69,-5.42,;3.02,-6.19,;3.02,-7.72,)| Show InChI InChI=1S/C18H20N2O/c21-18(19-17-12-20-10-8-14(17)9-11-20)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,17H,8-12H2,(H,19,21)/t17-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity at 5-hydroxytryptamine 3 receptor in rat entorhinal cortex by [3H]-BRL-43694 displacement.				Bioorg Med Chem Lett 3: 1555-1558 (1993) Article DOI: 10.1016/S0960-894X(00)80017-7 BindingDB Entry DOI: 10.7270/Q2J38SHW
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00000600	-82.5	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00000600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Displacement of [3H]GW0385 from HIV1 protease				Bioorg Med Chem Lett 16: 1788-94 (2006) Article DOI: 10.1016/j.bmcl.2006.01.035 BindingDB Entry DOI: 10.7270/Q2WS8V1F
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4689 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0000130	-80.6	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4696 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H47N3O11S/c1-34(2,14-7-8-15-35-32(39)43-3)21-37(49(41,42)24-11-12-28-29(18-24)47-22-46-28)19-27(38)26(17-23-9-5-4-6-10-23)36-33(40)48-30-20-45-31-25(30)13-16-44-31/h4-6,9-12,18,25-27,30-31,38H,7-8,13-17,19-22H2,1-3H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0000140	-80.4	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0000150	-80.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0000150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Antimicrob Agents Chemother 51: 3147-54 (2007) Article DOI: 10.1128/aac.00401-07 BindingDB Entry DOI: 10.7270/Q23R0WPV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0000150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Displacement of [3H]GW0385 from HIV1 protease				Bioorg Med Chem Lett 16: 1788-94 (2006) Article DOI: 10.1016/j.bmcl.2006.01.035 BindingDB Entry DOI: 10.7270/Q2WS8V1F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4699 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H46N4O10S/c1-33(2,13-7-14-35-31(39)34-3)20-37(48(41,42)23-10-11-27-28(17-23)46-21-45-27)18-26(38)25(16-22-8-5-4-6-9-22)36-32(40)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,38H,7,12-16,18-21H2,1-3H3,(H,36,40)(H2,34,35,39)/t24-,25-,26+,29-,30+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0000480	-77.3	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4698 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(C)=O)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H45N3O10S/c1-22(37)34-14-7-13-33(2,3)20-36(47(40,41)24-10-11-28-29(17-24)45-21-44-28)18-27(38)26(16-23-8-5-4-6-9-23)35-32(39)46-30-19-43-31-25(30)12-15-42-31/h4-6,8-11,17,25-27,30-31,38H,7,12-16,18-21H2,1-3H3,(H,34,37)(H,35,39)/t25-,26-,27+,30-,31+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0000540	-77.0	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM577 ((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0000570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HIV1 protease by fluorescent peptide substrate based assay				Antimicrob Agents Chemother 51: 3147-54 (2007) Article DOI: 10.1128/aac.00401-07 BindingDB Entry DOI: 10.7270/Q23R0WPV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4700 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNS(C)(=O)=O)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C32H45N3O11S2/c1-32(2,13-7-14-33-47(3,38)39)20-35(48(40,41)23-10-11-27-28(17-23)45-21-44-27)18-26(36)25(16-22-8-5-4-6-9-22)34-31(37)46-29-19-43-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,33,36H,7,12-16,18-21H2,1-3H3,(H,34,37)/t24-,25-,26+,29-,30+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0000580	-76.8	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4691 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCN)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C31H43N3O9S/c1-31(2,12-6-13-32)19-34(44(37,38)22-9-10-26-27(16-22)42-20-41-26)17-25(35)24(15-21-7-4-3-5-8-21)33-30(36)43-28-18-40-29-23(28)11-14-39-29/h3-5,7-10,16,23-25,28-29,35H,6,11-15,17-20,32H2,1-2H3,(H,33,36)/t23-,24-,25+,28-,29+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.0000610	-76.7	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4697 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCCNC(=O)OC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C35H49N3O11S/c1-35(2,15-8-5-9-16-36-33(40)44-3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-4-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h4,6-7,10-13,19,26-28,31-32,39H,5,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.000120	-75.0	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4695 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCNC(=O)OC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C32H43N3O11S/c1-32(2,12-13-33-30(37)41-3)19-35(47(39,40)22-9-10-26-27(16-22)45-20-44-26)17-25(36)24(15-21-7-5-4-6-8-21)34-31(38)46-28-18-43-29-23(28)11-14-42-29/h4-10,16,23-25,28-29,36H,11-15,17-20H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,25+,28-,29+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.000160	-74.3	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4688 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.000165	-74.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4693 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(=O)OC)S(=O)(=O)c1cccc(N)c1 |r| Show InChI InChI=1S/C32H46N4O9S/c1-32(2,14-8-15-34-30(38)42-3)21-36(46(40,41)24-12-7-11-23(33)18-24)19-27(37)26(17-22-9-5-4-6-10-22)35-31(39)45-28-20-44-29-25(28)13-16-43-29/h4-7,9-12,18,25-29,37H,8,13-17,19-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.000210	-73.6	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V] (Human immunodeficiency virus type 1)	BDBM4689 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.000220	-73.5	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4687 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCOC(=O)NC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-43-31(38)34-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.000240	-73.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4692 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(=O)OC)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C32H46N4O9S/c1-32(2,15-7-16-34-30(38)42-3)21-36(46(40,41)24-12-10-23(33)11-13-24)19-27(37)26(18-22-8-5-4-6-9-22)35-31(39)45-28-20-44-29-25(28)14-17-43-29/h4-6,8-13,25-29,37H,7,14-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.000260	-73.0	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	0.000340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita` degli Studi di Sassari Curated by ChEMBL					Assay Description Inhibition of human DHFR by spectrophotometric analysis				J Med Chem 55: 8318-29 (2012) Article DOI: 10.1021/jm300563f BindingDB Entry DOI: 10.7270/Q2R49RXF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.000420	-71.8	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4694 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCNC(=O)OC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H45N3O11S/c1-33(2,13-7-14-34-31(38)42-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.000520	-71.3	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Bioorg Med Chem Lett 14: 959-63 (2004) Article DOI: 10.1016/j.bmcl.2003.12.008 BindingDB Entry DOI: 10.7270/Q21V5C57
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.000750	-70.4	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Escherichia coli)	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant Escherichia coli DHFR				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M] (Human immunodeficiency virus type 1)	BDBM4688 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00120	-69.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of HIV1 protease				Antimicrob Agents Chemother 51: 3147-54 (2007) Article DOI: 10.1128/aac.00401-07 BindingDB Entry DOI: 10.7270/Q23R0WPV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00170	-68.3	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00200	-67.9	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M] (Human immunodeficiency virus type 1)	BDBM4689 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00240	-67.4	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
neuronal acetylcholine receptor subunit alpha-2 (Xenopus)	BDBM86041 (NFEP) Show SMILES Fc1ccc(cn1)[C@H]1CC2CCC1N2 |r,TLB:4:7:10.11:13| Show InChI InChI=1S/C11H13FN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8?,9-,10?/m1/s1	PDB Reactome pathway UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Miami Curated by PDSP Ki Database									J Pharmacol Exp Ther 302: 1246-52 (2002) Article DOI: 10.1124/jpet.102.035899 BindingDB Entry DOI: 10.7270/Q2HQ3XG3
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50056769 ((S)-1-(3,3-Diphenyl-2-phenylmethanesulfonylamino-p...) Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(=O)(=O)Cc2ccccc2)C(c2ccccc2)c2ccccc2)CC1 |wU:9.8,(16.05,-4.09,;16.82,-5.42,;16.81,-7.08,;17.34,-8.54,;16.12,-9.36,;16.57,-10.83,;15.52,-11.95,;14.02,-11.6,;12.97,-12.72,;13.56,-10.13,;14.5,-8.9,;13.63,-7.64,;12.11,-8.1,;12.12,-9.64,;10.86,-10.51,;10.97,-12.05,;9.46,-9.85,;8.2,-10.74,;6.87,-11.5,;6.09,-10.16,;7.64,-12.86,;5.51,-12.28,;4.18,-11.51,;4.18,-9.97,;2.85,-9.2,;1.52,-9.97,;1.52,-11.53,;2.85,-12.28,;9.33,-8.33,;7.93,-7.68,;7.8,-6.14,;6.4,-5.49,;5.14,-6.38,;5.28,-7.92,;6.68,-8.56,;10.59,-7.44,;9.81,-6.11,;10.59,-4.77,;12.13,-4.77,;12.89,-6.11,;12.13,-7.44,;16.29,-7.89,;15.73,-6.52,)| Show InChI InChI=1S/C34H42N4O4S/c35-29-20-18-25(19-21-29)23-36-33(39)30-17-10-22-38(30)34(40)32(37-43(41,42)24-26-11-4-1-5-12-26)31(27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,25,29-32,37H,10,17-24,35H2,(H,36,39)/t25?,29?,30-,32?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards thrombin				J Med Chem 40: 830-2 (1997) Article DOI: 10.1021/jm960762y BindingDB Entry DOI: 10.7270/Q25H7GXW
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V] (Human immunodeficiency virus type 1)	BDBM4690 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccc(OCc2ccccn2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00260	-67.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498230 (CHEMBL3577576) Show SMILES [H][C@]12OC[C@H](OC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease				J Med Chem 58: 5088-95 (2015) Article DOI: 10.1021/acs.jmedchem.5b00474 BindingDB Entry DOI: 10.7270/Q27D2Z42
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate by fluorescence spectrophotometric ana...				ACS Med Chem Lett 7: 692-6 (2016) Article DOI: 10.1021/acsmedchemlett.6b00120 BindingDB Entry DOI: 10.7270/Q2DJ5HKK
					More data for this Ligand-Target Pair				3D Structure (crystal)
cholinergic receptor, nicotinic, alpha 1 (Muscle) isoform X1 (Xenopus)	BDBM86042 (NEP) Show SMILES C1CC2NC1C[C@@H]2c1cccnc1 |r,TLB:7:6:0.1:3| Show InChI InChI=1S/C11H14N2/c1-2-8(7-12-5-1)10-6-9-3-4-11(10)13-9/h1-2,5,7,9-11,13H,3-4,6H2/t9?,10-,11?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Miami Curated by PDSP Ki Database									J Pharmacol Exp Ther 302: 1246-52 (2002) Article DOI: 10.1124/jpet.102.035899 BindingDB Entry DOI: 10.7270/Q2HQ3XG3
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,L499I,L508Q,K509R,E524D,M525I,S526N,M535I,I539V,I543V,I551V,L552P,A560V,V571A,L579M] (Human immunodeficiency virus type 1)	BDBM4685 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCc2csc(C)n2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.00340	-66.6	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The assay method employed kinetic determinations of values for k1 and k-1, from which value of inhibition constant (Ki ) was determined (k-1/k1). The...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
cholinergic receptor, nicotinic, alpha 1 (Muscle) isoform X1 (Xenopus)	BDBM86041 (NFEP) Show SMILES Fc1ccc(cn1)[C@H]1CC2CCC1N2 |r,TLB:4:7:10.11:13| Show InChI InChI=1S/C11H13FN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8?,9-,10?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Miami Curated by PDSP Ki Database									J Pharmacol Exp Ther 302: 1246-52 (2002) Article DOI: 10.1124/jpet.102.035899 BindingDB Entry DOI: 10.7270/Q2HQ3XG3
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V] (Human immunodeficiency virus type 1)	BDBM4689 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccc(OCCc2cccs2)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H42N2O10S2/c1-22(2)18-36(48(39,40)26-9-10-30-31(17-26)45-21-44-30)19-29(37)28(35-34(38)46-32-20-43-33-27(32)12-14-42-33)16-23-5-7-24(8-6-23)41-13-11-25-4-3-15-47-25/h3-10,15,17,22,27-29,32-33,37H,11-14,16,18-21H2,1-2H3,(H,35,38)/t27-,28-,29+,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00390	-66.2	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17129 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2)c1Cl |c:32| Show InChI InChI=1S/C22H18Cl3N5O3S/c1-33-16-7-14(24)6-15(21(31)28-17-3-2-13(23)8-27-17)19(16)29-22(32)20-18(25)12(10-34-20)9-30-5-4-26-11-30/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,29,32)(H,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17122 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCC2)c1Cl |t:31| Show InChI InChI=1S/C24H22Cl3N5O3S/c1-32(19-4-3-7-28-19)11-13-12-36-22(20(13)27)24(34)31-21-16(8-15(26)9-17(21)35-2)23(33)30-18-6-5-14(25)10-29-18/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,31,34)(H,29,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
cholinergic receptor, nicotinic, alpha 1 (Muscle) isoform X1 (Xenopus)	BDBM86040 (NBEP) Show SMILES Brc1ccc(cn1)[C@H]1CC2CCC1N2 |r,TLB:4:7:10.11:13| Show InChI InChI=1S/C11H13BrN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8?,9-,10?/m1/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Miami Curated by PDSP Ki Database									J Pharmacol Exp Ther 302: 1246-52 (2002) Article DOI: 10.1124/jpet.102.035899 BindingDB Entry DOI: 10.7270/Q2HQ3XG3
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17127 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN=C2SC)c1Cl |c:32| Show InChI InChI=1S/C23H20Cl3N5O3S2/c1-34-16-8-14(25)7-15(21(32)29-17-4-3-13(24)9-28-17)19(16)30-22(33)20-18(26)12(11-36-20)10-31-6-5-27-23(31)35-2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,M535I,L552P,A560V,V571F,I573V] (Human immunodeficiency virus type 1)	BDBM4688 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00430	-66.0	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description Enzymatic activity was determined with fluorogenic substrate in the presence and absence of inhibitor. The fluorescence increase due to hydrolysis of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587,I539V] (Human immunodeficiency virus type 1)	BDBM4688 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)(C)CCCCNC(=O)OCC)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C35H49N3O11S/c1-4-44-33(40)36-16-9-8-15-35(2,3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-5-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h5-7,10-13,19,26-28,31-32,39H,4,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00460	-65.8	n/a	n/a	n/a	n/a	n/a	5.5	30
GlaxoSmithKline					Assay Description The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...				Biochemistry 43: 14500-7 (2004) Article DOI: 10.1021/bi0488799 BindingDB Entry DOI: 10.7270/Q25M63WJ
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50098576 (5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)N[C@H]1CCCN(CC1=O)C(=O)Cc1cccc(c1)-c1ccccn1 Show InChI InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	0.00480	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Human cathepsin K				J Med Chem 44: 1380-95 (2001) BindingDB Entry DOI: 10.7270/Q2QR4WDC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM17136 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES CCNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl Show InChI InChI=1S/C24H21Cl3N6O3S/c1-3-28-24-29-6-7-33(24)11-13-12-37-21(19(13)27)23(35)32-20-16(8-15(26)9-17(20)36-2)22(34)31-18-5-4-14(25)10-30-18/h4-10,12H,3,11H2,1-2H3,(H,28,29)(H,32,35)(H,30,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM17135 (3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carb...) Show SMILES CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl Show InChI InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Biosciences					Assay Description The enzyme activities were determined kinetically as the initial rate of cleavage of a peptide p-nitroanilide. Km for enzyme and substrate was determ...				J Med Chem 50: 2967-80 (2007) Article DOI: 10.1021/jm070125f BindingDB Entry DOI: 10.7270/Q2J101F5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Somatostatin receptor type 2 (Homo sapiens (Human))	BDBM50537072 (CHEMBL440072) Show SMILES C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N Show InChI InChI=1S/C63H88N16O16S2/c1-34(66)53(84)69-30-51(83)70-48-32-96-97-33-49(63(94)95)78-60(91)47(31-80)77-62(93)52(35(2)81)79-55(86)42(22-12-14-24-65)71-58(89)45(27-38-29-68-40-20-10-9-19-39(38)40)75-57(88)44(26-37-17-7-4-8-18-37)73-56(87)43(25-36-15-5-3-6-16-36)74-59(90)46(28-50(67)82)76-54(85)41(72-61(48)92)21-11-13-23-64/h3-10,15-20,29,34-35,41-49,52,68,80-81H,11-14,21-28,30-33,64-66H2,1-2H3,(H2,67,82)(H,69,84)(H,70,83)(H,71,89)(H,72,92)(H,73,87)(H,74,90)(H,75,88)(H,76,85)(H,77,93)(H,78,91)(H,79,86)(H,94,95)/t34-,35+,41+,42-,43+,44-,45+,46-,47-,48+,49-,52+/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Tarveda Therapeutics Curated by ChEMBL					Assay Description Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins				J Med Chem 62: 2708-2719 (2019) Article DOI: 10.1021/acs.jmedchem.8b02036 BindingDB Entry DOI: 10.7270/Q2NK3JJ9
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease				J Med Chem 58: 5088-95 (2015) Article DOI: 10.1021/acs.jmedchem.5b00474 BindingDB Entry DOI: 10.7270/Q27D2Z42
					More data for this Ligand-Target Pair				3D Structure (crystal)

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