Compile Data Set for Download or QSAR

Found 41369 hits with Last Name = 'chi' and Initial = 'a'   

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 [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M] (Human immunodeficiency virus)	BDBM112660 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.000200	-72.5	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	0.000200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M] (Human immunodeficiency virus)	BDBM112656 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1 Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.000500	-70.2	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M] (Human immunodeficiency virus)	BDBM112661 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1 Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.000500	-70.2	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM12877 ((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r| Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.000794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMBI Curated by ChEMBL					Assay Description Inhibition of HIV1 protease Q7K mutant by FRET method				J Med Chem 52: 737-54 (2009) Article DOI: 10.1021/jm8009525 BindingDB Entry DOI: 10.7270/Q2PN98FX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM12877 ((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r| Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.000800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET				J Med Chem 53: 7699-708 (2010) Article DOI: 10.1021/jm1008743 BindingDB Entry DOI: 10.7270/Q2BZ68WM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M] (Human immunodeficiency virus)	BDBM112662 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.000800	-69.0	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM12877 ((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r| Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.000800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMBI Curated by ChEMBL					Assay Description Inhibition of HIV1 protease Q7K mutant by FRET method				J Med Chem 52: 737-54 (2009) Article DOI: 10.1021/jm8009525 BindingDB Entry DOI: 10.7270/Q2PN98FX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K] (Human immunodeficiency virus type 1)	BDBM12877 ((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r| Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.000800	-70.2	n/a	n/a	n/a	n/a	n/a	4.7	30
University of Massachusetts Medical School					Assay Description HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...				J Med Chem 49: 7342-56 (2006) Article DOI: 10.1021/jm060666p BindingDB Entry DOI: 10.7270/Q25T3HQ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M] (Human immunodeficiency virus)	BDBM112657 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H38N2O9S/c1-3-19(2)15-31(41(34,35)21-9-10-25-26(14-21)39-18-38-25)16-24(32)23(13-20-7-5-4-6-8-20)30-29(33)40-27-17-37-28-22(27)11-12-36-28/h4-10,14,19,22-24,27-28,32H,3,11-13,15-18H2,1-2H3,(H,30,33)/t19-,22-,23-,24+,27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.000900	-68.8	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM12877 ((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O |r| Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-15-13-27(43-4)14-16-28)20-30(38)29(17-24-9-6-5-7-10-24)34-32(39)31-21-36(33(40)44-31)26-12-8-11-25(18-26)23(3)37/h5-16,18,22,29-31,38H,17,19-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	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 GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease I50V, A71V mutant by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM451126 (US10676485, Example 36) Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)-c4ccc(NC[C@H]5COCCO5)nc4)c(C[C@@H](Oc4ncnc5sc(c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)-c2ccc(F)cc2)C(O)=O)c3)CC1 |r| Show InChI InChI=1S/C52H51Cl2FN8O8S/c1-29-42-30(2)46(54)47(45(29)53)70-38(24-63-16-14-62(3)15-17-63)27-68-36-9-10-39(69-25-35-12-13-56-49(61-35)32-6-11-41(57-22-32)58-23-37-26-66-18-19-67-37)33(20-36)21-40(52(64)65)71-50-44-43(42)48(72-51(44)60-28-59-50)31-4-7-34(55)8-5-31/h4-13,20,22,28,37-38,40H,14-19,21,23-27H2,1-3H3,(H,57,58)(H,64,65)/t37-,38+,40+/m0/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description The ability of the exemplary MCL-1 inhibitors of Examples 1 through 151 to bind MCL-1 was demonstrated using the Time Resolved-Fluorescence Resonance...				US Patent US10676485 (2020) BindingDB Entry DOI: 10.7270/Q2PZ5CWK
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50485746 (CHEMBL2165886) Show SMILES CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C27H34Cl2N4O6S2/c1-2-3-7-13-33(41(37,38)20-10-11-21-24(16-20)40-18-31-21)17-23(34)22(15-19-8-5-4-6-9-19)32-27(36)39-14-12-30-26(35)25(28)29/h4-6,8-11,16,18,22-23,25,34H,2-3,7,12-15,17H2,1H3,(H,30,35)(H,32,36)/t22-,23+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					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
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M] (Human immunodeficiency virus)	BDBM112660 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	0.00100	-68.5	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M] (Human immunodeficiency virus)	BDBM112663 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2ncsc2c1 Show InChI InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00150	-67.5	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
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)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM451115 (US10676485, Example 25) Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(OC[C@H]5COCCO5)n4)c(C[C@@H](Oc4ncnc5sc(c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)-c2ccc(F)cc2)C(O)=O)c3)CC1 |r| Show InChI InChI=1S/C47H47Cl2FN6O9S/c1-26-37-27(2)41(49)42(40(26)48)64-33(20-56-14-12-55(3)13-15-56)23-61-32-8-9-35(62-21-31-10-11-51-47(54-31)63-24-34-22-59-16-17-60-34)29(18-32)19-36(46(57)58)65-44-39-38(37)43(66-45(39)53-25-52-44)28-4-6-30(50)7-5-28/h4-11,18,25,33-34,36H,12-17,19-24H2,1-3H3,(H,57,58)/t33-,34-,36-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description The ability of the exemplary MCL-1 inhibitors of Examples 1 through 151 to bind MCL-1 was demonstrated using the Time Resolved-Fluorescence Resonance...				US Patent US10676485 (2020) BindingDB Entry DOI: 10.7270/Q2PZ5CWK
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50483092 (CHEMBL1276087) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)S(C)(=O)=O)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C32H36N4O8S3/c1-21(2)17-35(47(42,43)25-12-13-26-30(16-25)45-20-33-26)18-28(37)27(14-22-8-5-4-6-9-22)34-31(38)29-19-36(32(39)44-29)23-10-7-11-24(15-23)46(3,40)41/h4-13,15-16,20-21,27-29,37H,14,17-19H2,1-3H3,(H,34,38)/t27-,28+,29-/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
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET				J Med Chem 53: 7699-708 (2010) Article DOI: 10.1021/jm1008743 BindingDB Entry DOI: 10.7270/Q2BZ68WM
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50485764 (CHEMBL2165912) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C27H37Cl2N3O7S/c1-4-19(2)17-32(40(36,37)22-12-10-21(38-3)11-13-22)18-24(33)23(16-20-8-6-5-7-9-20)31-27(35)39-15-14-30-26(34)25(28)29/h5-13,19,23-25,33H,4,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,23-,24+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50485744 (CHEMBL2165917) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C28H39N3O8S/c1-4-21(2)19-31(40(35,36)24-12-10-23(37-3)11-13-24)20-26(32)25(18-22-8-6-5-7-9-22)29-27(33)38-16-14-30-15-17-39-28(30)34/h5-13,21,25-26,32H,4,14-20H2,1-3H3,(H,29,33)/t21-,25-,26+/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
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50485740 (CHEMBL2165903) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCC(=O)N1)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C28H36N4O6S2/c1-3-19(2)15-32(40(36,37)22-10-11-23-26(14-22)39-18-29-23)16-25(33)24(13-20-7-5-4-6-8-20)31-28(35)38-17-21-9-12-27(34)30-21/h4-8,10-11,14,18-19,21,24-25,33H,3,9,12-13,15-17H2,1-2H3,(H,30,34)(H,31,35)/t19-,21-,24-,25+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50550812 (CHEMBL4756283) Show SMILES CCCn1c2ncn(NC(N)=O)c(=N)c2sc1=S Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay				Citation and Details Article DOI: 10.1016/j.ejmech.2019.111879 BindingDB Entry DOI: 10.7270/Q24T6P0P
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM12878 ((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O |r| Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00398	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMBI Curated by ChEMBL					Assay Description Inhibition of HIV1 protease Q7K mutant by FRET method				J Med Chem 52: 737-54 (2009) Article DOI: 10.1021/jm8009525 BindingDB Entry DOI: 10.7270/Q2PN98FX
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	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 GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of HIV1 protease L10I, G48V, I54V, L63P and V82A mutant by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,R541K,D544E,L547P,Q553K,A555V,G557S,I568V,L573M,L574M] (Human immunodeficiency virus)	BDBM112656 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1 Show InChI InChI=1S/C29H40N2O8S/c1-3-20(2)16-31(40(35,36)23-11-9-22(18-32)10-12-23)17-26(33)25(15-21-7-5-4-6-8-21)30-29(34)39-27-19-38-28-24(27)13-14-37-28/h4-12,20,24-28,32-33H,3,13-19H2,1-2H3,(H,30,34)/t20-,24-,25-,26+,27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00400	-65.1	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM451129 (US10676485, Example 39) Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@](F)(COC[C@H]5COCCO5)CC4)c(C[C@@H](Oc4ncnc5sc(c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)-c2ccc(F)cc2)C(O)=O)c3)CC1 |r,wU:29.29,24.26,6.5,39.75,wD:21.21,24.25,(-15.71,-6.12,;-14.23,-5.72,;-13.83,-4.23,;-12.34,-3.83,;-11.25,-4.92,;-9.76,-4.52,;-9.36,-3.03,;-7.88,-2.63,;-7.48,-1.15,;-5.99,-1.55,;-5.59,-3.03,;-4.1,-3.43,;-3.02,-2.34,;-1.53,-2.74,;.01,-2.74,;.78,-1.41,;.01,-.07,;.78,1.26,;2.32,1.26,;3.09,-.07,;2.32,-1.41,;4.63,-.07,;5.4,-1.41,;6.94,-1.41,;7.71,-.07,;8.48,1.26,;9.05,-.84,;10.38,-.07,;11.71,-.84,;13.05,-.07,;13.05,1.47,;14.38,2.24,;15.71,1.47,;15.71,-.07,;14.38,-.84,;6.94,1.26,;5.4,1.26,;-3.41,-.86,;-2.33,.23,;-2.71,1.94,;-4.2,2.34,;-4.59,3.83,;-3.51,4.92,;-3.9,6.41,;-5.39,6.81,;-6.48,5.72,;-8.02,5.8,;-8.57,4.36,;-7.37,3.39,;-8.14,2.06,;-9.68,2.06,;-10.45,3.39,;-10.45,.72,;-11.99,.72,;-9.68,-.61,;-10.45,-1.94,;-8.14,-.61,;-8.91,-1.94,;-7.37,.72,;-6.04,1.49,;-6.08,4.23,;-10.06,4.76,;-10.46,6.25,;-11.94,6.64,;-13.03,5.56,;-14.52,5.95,;-12.63,4.07,;-11.15,3.67,;-1.62,3.03,;-.13,2.63,;-2.02,4.52,;-4.9,-.46,;-11.65,-6.41,;-13.14,-6.81,)| Show InChI InChI=1S/C54H58Cl2F2N6O9S/c1-31-43-32(2)47(56)48(46(31)55)72-39(24-64-18-16-63(3)17-19-64)28-70-38-8-9-41(71-25-37-12-15-59-50(62-37)34-10-13-54(58,14-11-34)29-68-27-40-26-67-20-21-69-40)35(22-38)23-42(53(65)66)73-51-45-44(43)49(74-52(45)61-30-60-51)33-4-6-36(57)7-5-33/h4-9,12,15,22,30,34,39-40,42H,10-11,13-14,16-21,23-29H2,1-3H3,(H,65,66)/t34-,39-,40-,42-,54+/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description The ability of the exemplary MCL-1 inhibitors of Examples 1 through 151 to bind MCL-1 was demonstrated using the Time Resolved-Fluorescence Resonance...				US Patent US10676485 (2020) BindingDB Entry DOI: 10.7270/Q2PZ5CWK
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K] (Human immunodeficiency virus type 1)	BDBM12878 ((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O |r| Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.00400	-66.1	n/a	n/a	n/a	n/a	n/a	4.7	30
University of Massachusetts Medical School					Assay Description HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...				J Med Chem 49: 7342-56 (2006) Article DOI: 10.1021/jm060666p BindingDB Entry DOI: 10.7270/Q25T3HQ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM12878 ((5S)-3-(4-Acetylphenyl)-N-[(1S,2R)-1-benzyl-2-hydr...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1ccc(cc1)C(C)=O |r| Show InChI InChI=1S/C33H39N3O8S/c1-22(2)19-35(45(41,42)28-16-14-27(43-4)15-17-28)20-30(38)29(18-24-8-6-5-7-9-24)34-32(39)31-21-36(33(40)44-31)26-12-10-25(11-13-26)23(3)37/h5-17,22,29-31,38H,18-21H2,1-4H3,(H,34,39)/t29-,30+,31-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMBI Curated by ChEMBL					Assay Description Inhibition of HIV1 protease Q7K mutant by FRET method				J Med Chem 52: 737-54 (2009) Article DOI: 10.1021/jm8009525 BindingDB Entry DOI: 10.7270/Q2PN98FX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50493145 (CHEMBL2419149) Show SMILES Brc1ccc(\C=N\c2c(sc(=S)n2-c2ccccc2)C#N)cc1 Show InChI InChI=1S/C17H10BrN3S2/c18-13-8-6-12(7-9-13)11-20-16-15(10-19)23-17(22)21(16)14-4-2-1-3-5-14/h1-9,11H/b20-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay				Citation and Details Article DOI: 10.1016/j.ejmech.2019.111879 BindingDB Entry DOI: 10.7270/Q24T6P0P
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50485760 (CHEMBL2165901) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C28H36N4O7S2/c1-3-20(2)17-32(41(36,37)22-9-10-23-26(16-22)40-19-29-23)18-25(33)24(15-21-7-5-4-6-8-21)30-27(34)38-13-11-31-12-14-39-28(31)35/h4-10,16,19-20,24-25,33H,3,11-15,17-18H2,1-2H3,(H,30,34)/t20-,24-,25+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	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
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50180655 (A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...) Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET				J Med Chem 53: 7699-708 (2010) Article DOI: 10.1021/jm1008743 BindingDB Entry DOI: 10.7270/Q2BZ68WM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM112661 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1 Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natura...				J Med Chem 62: 8062-8079 (2019) Article DOI: 10.1021/acs.jmedchem.9b00838 BindingDB Entry DOI: 10.7270/Q26H4MQ1
					More data for this Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1 (Homo sapiens (Human))	BDBM451099 (US10676485, Example 9) Show SMILES CN1CCN(C[C@@H]2COc3ccc(OCc4ccnc(n4)[C@H]4CC[C@@H](CC4)OC[C@H]4COCCO4)c(C[C@@H](Oc4ncnc5sc(c(-c6c(C)c(Cl)c(O2)c(Cl)c6C)c45)-c2ccc(F)cc2)C(O)=O)c3)CC1 |r,wU:6.5,37.73,21.21,29.30,wD:24.28,(15.01,6.11,;13.52,5.71,;13.13,4.22,;11.64,3.82,;10.55,4.91,;9.06,4.51,;8.66,3.03,;7.18,2.63,;4.03,5.47,;3.26,4.13,;1.72,4.13,;.95,2.8,;1.72,1.47,;.95,.13,;-.59,.13,;-1.36,1.47,;-.59,2.8,;-1.36,4.13,;-2.9,4.13,;-3.67,2.8,;-2.9,1.47,;-5.21,2.8,;-5.98,1.47,;-7.52,1.47,;-8.29,2.8,;-7.52,4.13,;-5.98,4.13,;-9.83,2.8,;-10.6,1.47,;-12.14,1.47,;-12.91,.13,;-14.45,.13,;-15.22,1.47,;-14.45,2.8,;-12.91,2.8,;3.26,1.47,;4.03,.13,;4.03,-1.41,;5.36,-2.18,;5.36,-3.72,;4.03,-4.49,;4.03,-6.03,;5.36,-6.8,;6.69,-6.03,;8.16,-6.5,;9.06,-5.26,;8.16,-4.01,;8.56,-2.53,;7.47,-1.44,;5.98,-1.04,;7.87,.05,;6.78,1.14,;9.35,.45,;9.75,1.94,;10.44,-.64,;11.93,-.24,;10.04,-2.13,;11.13,-3.22,;6.69,-4.49,;10.6,-5.26,;11.37,-6.59,;12.91,-6.59,;13.68,-5.26,;15.22,-5.26,;12.91,-3.92,;11.37,-3.92,;2.69,-2.18,;1.36,-1.41,;2.69,-3.72,;4.03,2.8,;10.95,6.4,;12.44,6.8,)| Show InChI InChI=1S/C53H57Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-18-16-61(3)17-19-62)27-68-38-12-13-41(69-25-36-14-15-57-50(60-36)33-6-10-37(11-7-33)67-28-40-26-65-20-21-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-4-8-35(56)9-5-32/h4-5,8-9,12-15,22,29,33,37,39-40,42H,6-7,10-11,16-21,23-28H2,1-3H3,(H,63,64)/t33-,37-,39-,40-,42-/m1/s1	PDB MMDB NCI pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AbbVie Inc. US Patent					Assay Description The ability of the exemplary MCL-1 inhibitors of Examples 1 through 151 to bind MCL-1 was demonstrated using the Time Resolved-Fluorescence Resonance...				US Patent US10676485 (2020) BindingDB Entry DOI: 10.7270/Q2PZ5CWK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 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 MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	<0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage ...				J Med Chem 63: 8296-8313 (2020) Article DOI: 10.1021/acs.jmedchem.0c00529 BindingDB Entry DOI: 10.7270/Q2959N46
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50180655 (A-157378-0 | A-157378.0 | ABT-378 | CHEBI:31781 | ...) Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	<0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School Curated by ChEMBL					Assay Description Inhibition of HIV1 NL4-3 protease expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage ...				J Med Chem 63: 8296-8313 (2020) Article DOI: 10.1021/acs.jmedchem.0c00529 BindingDB Entry DOI: 10.7270/Q2959N46
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50485747 (CHEMBL2165900) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C28H37N5O6S2/c1-3-20(2)17-33(41(37,38)22-9-10-23-26(16-22)40-19-30-23)18-25(34)24(15-21-7-5-4-6-8-21)31-28(36)39-14-13-32-12-11-29-27(32)35/h4-10,16,19-20,24-25,34H,3,11-15,17-18H2,1-2H3,(H,29,35)(H,31,36)/t20-,24-,25+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	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
Sanford-Burnham Medical Research Institute Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease by FRET assay				J Med Chem 55: 6328-41 (2012) Article DOI: 10.1021/jm300238h BindingDB Entry DOI: 10.7270/Q28G8PKV
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M] (Human immunodeficiency virus)	BDBM112661 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(CO)cc1 Show InChI InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	0.00500	-64.5	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I497V,V499I,E519D,G532V,I538V,R541K,D544E,L547P,Q553K,V566A,L573M] (Human immunodeficiency virus)	BDBM112655 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1 Show InChI InChI=1S/C29H40N2O8S/c1-4-20(2)17-31(40(34,35)23-12-10-22(36-3)11-13-23)18-26(32)25(16-21-8-6-5-7-9-21)30-29(33)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,32H,4,14-19H2,1-3H3,(H,30,33)/t20-,24-,25-,26+,27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	0.00500	-64.5	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [491-589,Q496K] (Human immunodeficiency virus type 1)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL MCE 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
University of Massachusetts Medical School					Assay Description HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...				J Med Chem 49: 7342-56 (2006) Article DOI: 10.1021/jm060666p BindingDB Entry DOI: 10.7270/Q25T3HQ6
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 protease (Human immunodeficiency virus)	BDBM578 ((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...) Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL MCE 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
University of Maryland					Assay Description Inhibition assay using HIV protease and Sulfonamide compounds.				Chem Biol Drug Des 69: 298-313 (2007) Article DOI: 10.1111/j.1747-0285.2007.00514.x BindingDB Entry DOI: 10.7270/Q2TQ6011
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M] (Human immunodeficiency virus)	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 MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00500	-64.5	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,R541K,D544E,Q553K,L573M] (Human immunodeficiency virus)	BDBM112659 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C29H41N3O7S/c1-3-20(4-2)17-32(40(35,36)23-12-10-22(30)11-13-23)18-26(33)25(16-21-8-6-5-7-9-21)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h5-13,20,24-28,33H,3-4,14-19,30H2,1-2H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00500	-64.5	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M] (Human immunodeficiency virus)	BDBM112662 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00600	-64.1	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K] (Human immunodeficiency virus type 1)	BDBM12883 ((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School					Assay Description HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...				J Med Chem 49: 7342-56 (2006) Article DOI: 10.1021/jm060666p BindingDB Entry DOI: 10.7270/Q25T3HQ6
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM12883 ((5S)-3-(3-Acetylphenyl)-N-[(1S,2R)-3-[[(benzo[1,3]...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(C)=O)S(=O)(=O)c1ccc2OCOc2c1 |r| Show InChI InChI=1S/C33H37N3O9S/c1-21(2)17-35(46(41,42)26-12-13-29-30(16-26)44-20-43-29)18-28(38)27(14-23-8-5-4-6-9-23)34-32(39)31-19-36(33(40)45-31)25-11-7-10-24(15-25)22(3)37/h4-13,15-16,21,27-28,31,38H,14,17-20H2,1-3H3,(H,34,39)/t27-,28+,31-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMBI Curated by ChEMBL					Assay Description Inhibition of HIV1 protease Q7K mutant by FRET method				J Med Chem 52: 737-54 (2009) Article DOI: 10.1021/jm8009525 BindingDB Entry DOI: 10.7270/Q2PN98FX
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM12885 ((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C32H36F3N3O7S/c1-21(2)18-37(46(42,43)26-14-12-25(44-3)13-15-26)19-28(39)27(16-22-8-5-4-6-9-22)36-30(40)29-20-38(31(41)45-29)24-11-7-10-23(17-24)32(33,34)35/h4-15,17,21,27-29,39H,16,18-20H2,1-3H3,(H,36,40)/t27-,28+,29-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UMBI Curated by ChEMBL					Assay Description Inhibition of HIV1 protease Q7K mutant by FRET method				J Med Chem 52: 737-54 (2009) Article DOI: 10.1021/jm8009525 BindingDB Entry DOI: 10.7270/Q2PN98FX
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [484-582,Q491K,I494L,I497V,V499I,E519D,I534V,R541K,D544E,Q553K,A555V,L573M] (Human immunodeficiency virus)	BDBM112654 ((3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3...) Show SMILES CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 Show InChI InChI=1S/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00600	-64.1	n/a	n/a	n/a	n/a	n/a	4.7	25
University of Massachusetts Medical School, Worcester, MA 01605, USA					Assay Description The reaction mixture contained 2 µL of protease and 2 µL of inhibitor (or DMSO as a control) and was incubated for 20-30 min at room temper...				Chem Biol 20: 1116-24 (2013) Article DOI: 10.1016/j.chembiol.2013.07.014 BindingDB Entry DOI: 10.7270/Q2HQ3XKF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [491-589,Q496K] (Human immunodeficiency virus type 1)	BDBM12885 ((5S)-N-[(1S,2R)-1-Benzyl-2-hydroxy-3-[isobutyl[(4-...) Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(C(=O)O1)c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C32H36F3N3O7S/c1-21(2)18-37(46(42,43)26-14-12-25(44-3)13-15-26)19-28(39)27(16-22-8-5-4-6-9-22)36-30(40)29-20-38(31(41)45-29)24-11-7-10-23(17-24)32(33,34)35/h4-15,17,21,27-29,39H,16,18-20H2,1-3H3,(H,36,40)/t27-,28+,29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Massachusetts Medical School					Assay Description HIV-1 protease inhibitor activities were determined by the fluorescence resonance energy transfer (FRET) method. The energy transfer donor (EDANS) an...				J Med Chem 49: 7342-56 (2006) Article DOI: 10.1021/jm060666p BindingDB Entry DOI: 10.7270/Q25T3HQ6
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 41369 total )  |  Next  |  Last  >>

Jump to: