Compile Data Set for Download or QSAR

Found 2678 hits with Last Name = 'yang' and Initial = 'ks'   

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
Cruzipain (Trypanosoma cruzi)	BDBM50229129 (4-Methyl-piperazine-1-carboxylic acid [(S)-1-((E)-...) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1 |r,w:31.34| Show InChI InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50286450 (CHEMBL128135 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...) Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C26H26N2O4/c29-18-23(16-20-10-4-1-5-11-20)27-25(30)24(17-21-12-6-2-7-13-21)28-26(31)32-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,27,30)(H,28,31)/t23-,24-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581372 (CHEMBL5079418) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=O |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496902 (CVD-0018409 | PF-07321332 | US11351149, Example 13...) Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00404 BindingDB Entry DOI: 10.7270/Q2222ZT1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM423466 (WO2006061714, P39.1 | WO2006061714-ID-11 | cmdc.20...) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.30	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442754 (MPI4) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C29H36N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h3-12,17,19,22-25H,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	15	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581371 (CHEMBL5081709) Show SMILES COC(=O)c1ccc2OC(O)[C@H](Cc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581366 (CHEMBL5079571) Show SMILES COc1ccccc1C[C@H](NC(=O)[C@H](Cc1ccccc1)NCC(=O)OCc1ccccc1)C=O |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM420296 (Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...) Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PDB UniChem	Article PubMed	30	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM419133 (BDBM429386 | GC376) Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	30	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442755 (MPI5) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C29H42N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h4,7-8,11-12,17,19-20,22-25H,3,5-6,9-10,13-16,18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	32	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442792 (MPI7) Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C32H42N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h5-14,19,21,24-27H,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	46	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581373 (CHEMBL5084365) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2OC1O |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581370 (CHEMBL5080091) Show SMILES OC1Oc2ccc(F)cc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581363 (CHEMBL5076256) Show SMILES OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	49	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50581379 (CHEMBL5079773) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccc[nH]c1=O)C=O |r| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human Cathepsin L				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442794 (MPI9) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)\C=C\c1ccc(Cl)cc1F)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C27H36ClFN4O5/c1-15(2)11-22(26(37)31-20(14-34)12-18-9-10-30-25(18)36)32-27(38)24(16(3)4)33-23(35)8-6-17-5-7-19(28)13-21(17)29/h5-8,13-16,18,20,22,24H,9-12H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b8-6+/t18-,20-,22-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	55	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442762 (MPI6) Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C29H44N4O7/c1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h7-11,16,18-19,21-24H,12-15,17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t19?,21-,22-,23-,24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	59	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581369 (CHEMBL5082439) Show SMILES OC1Oc2ccc(Cl)cc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM442746 (MPI1) Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C24H27N3O5/c28-15-20(14-19-11-12-25-22(19)29)26-23(30)21(13-17-7-3-1-4-8-17)27-24(31)32-16-18-9-5-2-6-10-18/h1-10,15,19-21H,11-14,16H2,(H,25,29)(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	98	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429372 (MPI2 | med.21724, Compound 43) Show SMILES Fc1cc(Cl)ccc1\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C25H25ClFN3O4/c26-19-8-6-17(21(27)14-19)7-9-23(32)30-22(12-16-4-2-1-3-5-16)25(34)29-20(15-31)13-18-10-11-28-24(18)33/h1-9,14-15,18,20,22H,10-13H2,(H,28,33)(H,29,34)(H,30,32)/b9-7+/t18-,20-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	101	n/a	103	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM429100 (MPI8 | jm5b01461, Compound 45) Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24-,25-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	103	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
Texas A&M University					Assay Description The assays were carried out with 20 nM enzyme (except for MPI3, for which 10 nM enzyme was used) and 10 μM substrate at 37oC with continuous sha...				ChemMedChem (2020) Article DOI: 10.1002/cmdc.202000924 BindingDB Entry DOI: 10.7270/Q2G163V1
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581368 (CHEMBL5089591) Show SMILES Cc1ccc2OC(O)[C@H](Cc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581367 (CHEMBL5079029) Show SMILES COc1ccc2OC(O)[C@H](Cc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581374 (CHEMBL5091908) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2OC1OC(C)=O |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581375 (CHEMBL5092503) Show SMILES CCC(=O)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581376 (CHEMBL5079476) Show SMILES CC(C)C(=O)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581377 (CHEMBL5082504) Show SMILES CCOC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581378 (CHEMBL5077312) Show SMILES CC(C)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581365 (CHEMBL5072701) Show SMILES OC[C@H](Cc1ccccc1O)NC(=O)[C@H](Cc1ccccc1)NCC(=O)OCc1ccccc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50581364 (CHEMBL5079046) Show SMILES CN1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1Cc2ccccc2C[C@H]1O |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00628 BindingDB Entry DOI: 10.7270/Q2445RC5
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452113 (US10710986, Example 252 | US11555029, No. 252) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(F)(CO)C2)c(OC)n1 |r| Show InChI InChI=1S/C33H34Cl2FN7O4/c1-46-31-26(12-37-11-19-9-10-28(45)40-19)38-13-24(41-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-14-39-27(32(42-25)47-2)15-43-16-33(36,17-43)18-44/h3-8,13-14,19,37,44H,9-12,15-18H2,1-2H3,(H,40,45)/t19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452147 (US10710986, Example 286 | US11555029, No. 286) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNCC2(O)CCS(=O)(=O)C2)c(OC)n1 |r| Show InChI InChI=1S/C34H37Cl2N7O6S/c1-48-32-27(14-37-13-20-9-10-29(44)41-20)39-16-25(42-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-17-40-28(33(43-26)49-2)15-38-18-34(45)11-12-50(46,47)19-34/h3-8,16-17,20,37-38,45H,9-15,18-19H2,1-2H3,(H,41,44)/t20-,34?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452150 (US10710986, Example 289 | US11555029, No. 289) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC3(CC(O)C3)C2)c(OC)n1 |r| Show InChI InChI=1S/C35H37Cl2N7O4/c1-47-33-28(14-38-13-20-9-10-30(46)41-20)39-15-26(42-33)24-7-3-5-22(31(24)36)23-6-4-8-25(32(23)37)27-16-40-29(34(43-27)48-2)17-44-18-35(19-44)11-21(45)12-35/h3-8,15-16,20-21,38,45H,9-14,17-19H2,1-2H3,(H,41,46)/t20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452007 (US10710986, Example 147 | US11555029, No. 147) Show SMILES COc1nc(cnc1CN1CC(C)(O)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(C)(O)C2)c(OC)n1 Show InChI InChI=1S/C32H34Cl2N6O4/c1-31(41)15-39(16-31)13-25-29(43-3)37-23(11-35-25)21-9-5-7-19(27(21)33)20-8-6-10-22(28(20)34)24-12-36-26(30(38-24)44-4)14-40-17-32(2,42)18-40/h5-12,41-42H,13-18H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM452008 (US10710986, Example 148 | US11555029, No. 148) Show SMILES COc1nc(cnc1CN1CC(C)(CO)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(C)(CO)C2)c(OC)n1 Show InChI InChI=1S/C34H38Cl2N6O4/c1-33(19-43)15-41(16-33)13-27-31(45-3)39-25(11-37-27)23-9-5-7-21(29(23)35)22-8-6-10-24(30(22)36)26-12-38-28(32(40-26)46-4)14-42-17-34(2,18-42)20-44/h5-12,43-44H,13-20H2,1-4H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand/protein 1 (Homo sapiens-Homo sapiens (Human))	BDBM451887 (US10710986, Example 26 | US11555029, No. 26) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNCc2cnn(CCO)c2)c(OC)n1 |r| Show InChI InChI=1S/C35H37Cl2N9O4/c1-49-34-29(16-38-13-21-14-42-46(20-21)11-12-47)40-18-27(44-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-19-41-30(35(45-28)50-2)17-39-15-22-9-10-31(48)43-22/h3-8,14,18-20,22,38-39,47H,9-13,15-17H2,1-2H3,(H,43,48)/t22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				Citation and Details BindingDB Entry DOI: 10.7270/Q2P27329
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452113 (US10710986, Example 252 | US11555029, No. 252) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(F)(CO)C2)c(OC)n1 |r| Show InChI InChI=1S/C33H34Cl2FN7O4/c1-46-31-26(12-37-11-19-9-10-28(45)40-19)38-13-24(41-31)22-7-3-5-20(29(22)34)21-6-4-8-23(30(21)35)25-14-39-27(32(42-25)47-2)15-43-16-33(36,17-43)18-44/h3-8,13-14,19,37,44H,9-12,15-18H2,1-2H3,(H,40,45)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452147 (US10710986, Example 286 | US11555029, No. 286) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNCC2(O)CCS(=O)(=O)C2)c(OC)n1 |r| Show InChI InChI=1S/C34H37Cl2N7O6S/c1-48-32-27(14-37-13-20-9-10-29(44)41-20)39-16-25(42-32)23-7-3-5-21(30(23)35)22-6-4-8-24(31(22)36)26-17-40-28(33(43-26)49-2)15-38-18-34(45)11-12-50(46,47)19-34/h3-8,16-17,20,37-38,45H,9-15,18-19H2,1-2H3,(H,41,44)/t20-,34?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452150 (US10710986, Example 289 | US11555029, No. 289) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC3(CC(O)C3)C2)c(OC)n1 |r| Show InChI InChI=1S/C35H37Cl2N7O4/c1-47-33-28(14-38-13-20-9-10-30(46)41-20)39-15-26(42-33)24-7-3-5-22(31(24)36)23-6-4-8-25(32(23)37)27-16-40-29(34(43-27)48-2)17-44-18-35(19-44)11-21(45)12-35/h3-8,15-16,20-21,38,45H,9-14,17-19H2,1-2H3,(H,41,46)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452007 (US10710986, Example 147 | US11555029, No. 147) Show SMILES COc1nc(cnc1CN1CC(C)(O)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(C)(O)C2)c(OC)n1 Show InChI InChI=1S/C32H34Cl2N6O4/c1-31(41)15-39(16-31)13-25-29(43-3)37-23(11-35-25)21-9-5-7-19(27(21)33)20-8-6-10-22(28(20)34)24-12-36-26(30(38-24)44-4)14-40-17-32(2,42)18-40/h5-12,41-42H,13-18H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452008 (US10710986, Example 148 | US11555029, No. 148) Show SMILES COc1nc(cnc1CN1CC(C)(CO)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(C)(CO)C2)c(OC)n1 Show InChI InChI=1S/C34H38Cl2N6O4/c1-33(19-43)15-41(16-33)13-27-31(45-3)39-25(11-37-27)23-9-5-7-21(29(23)35)22-8-6-10-24(30(22)36)26-12-38-28(32(40-26)46-4)14-42-17-34(2,18-42)20-44/h5-12,43-44H,13-20H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM451887 (US10710986, Example 26 | US11555029, No. 26) Show SMILES COc1nc(cnc1CNC[C@@H]1CCC(=O)N1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNCc2cnn(CCO)c2)c(OC)n1 |r| Show InChI InChI=1S/C35H37Cl2N9O4/c1-49-34-29(16-38-13-21-14-42-46(20-21)11-12-47)40-18-27(44-34)25-7-3-5-23(32(25)36)24-6-4-8-26(33(24)37)28-19-41-30(35(45-28)50-2)17-39-15-22-9-10-31(48)43-22/h3-8,14,18-20,22,38-39,47H,9-13,15-17H2,1-2H3,(H,43,48)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452309 (US10710986, Example 447 | US11555029, No. 447) Show SMILES COc1nc(cnc1CN1CC(C)(O)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC3(C2)CN(C3)C(C)=O)c(OC)n1 Show InChI InChI=1S/C35H37Cl2N7O4/c1-21(45)44-19-35(20-44)17-43(18-35)14-29-33(48-4)41-27(12-39-29)25-10-6-8-23(31(25)37)22-7-5-9-24(30(22)36)26-11-38-28(32(40-26)47-3)13-42-15-34(2,46)16-42/h5-12,46H,13-20H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452312 (US10710986, Example 450 | US11555029, No. 450) Show SMILES COc1nc(cnc1CN1CC2(C1)CCC(=O)N2)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc2c(CN3CC4(C3)CCC(=O)N4)cn(C)c2c1 Show InChI InChI=1S/C39H38Cl2N8O3/c1-47-16-24(17-48-19-38(20-48)11-9-32(50)45-38)36-31(47)13-23(14-43-36)25-5-3-6-26(34(25)40)27-7-4-8-28(35(27)41)29-15-42-30(37(44-29)52-2)18-49-21-39(22-49)12-10-33(51)46-39/h3-8,13-16H,9-12,17-22H2,1-2H3,(H,45,50)(H,46,51)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452316 (US10710986, Example 454 | US11555029, No. 454) Show SMILES COc1nc(cnc1CNCCOC(N)=O)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNCCOC(N)=O)c(OC)n1 Show InChI InChI=1S/C30H32Cl2N8O6/c1-43-27-23(13-35-9-11-45-29(33)41)37-15-21(39-27)19-7-3-5-17(25(19)31)18-6-4-8-20(26(18)32)22-16-38-24(28(40-22)44-2)14-36-10-12-46-30(34)42/h3-8,15-16,35-36H,9-14H2,1-2H3,(H2,33,41)(H2,34,42)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452340 (US10710986, Example 478 | US11555029, No. 478) Show SMILES COc1nc(cnc1CN1CC(C1)C(C)(C)O)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CN2CC(C2)C(C)(C)O)c(OC)n1 Show InChI InChI=1S/C36H42Cl2N6O4/c1-35(2,45)21-15-43(16-21)19-29-33(47-5)41-27(13-39-29)25-11-7-9-23(31(25)37)24-10-8-12-26(32(24)38)28-14-40-30(34(42-28)48-6)20-44-17-22(18-44)36(3,4)46/h7-14,21-22,45-46H,15-20H2,1-6H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452342 (US10710986, Example 480 | US11555029, No. 480) Show SMILES COc1nc(cnc1CNC[C@@H]1CNC(=O)C1)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNC[C@@H]2CNC(=O)C2)c(OC)n1 |r| Show InChI InChI=1S/C34H36Cl2N8O4/c1-47-33-27(15-37-11-19-9-29(45)41-13-19)39-17-25(43-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-40-28(34(44-26)48-2)16-38-12-20-10-30(46)42-14-20/h3-8,17-20,37-38H,9-16H2,1-2H3,(H,41,45)(H,42,46)/t19-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452350 (US10710986, Example 488 | US11555029, No. 488) Show SMILES CNc1nc(cnc1CN1CC2(C1)CN(C2)C(C)=O)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1cnc(CNC[C@@H]2CCC(=O)N2)c(OC)n1 |r| Show InChI InChI=1S/C36H39Cl2N9O3/c1-21(48)47-19-36(20-47)17-46(18-36)16-30-34(39-2)44-27(14-42-30)25-8-4-6-23(32(25)37)24-7-5-9-26(33(24)38)28-15-41-29(35(45-28)50-3)13-40-12-22-10-11-31(49)43-22/h4-9,14-15,22,40H,10-13,16-20H2,1-3H3,(H,39,44)(H,43,49)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair
Programmed cell death 1 ligand 1 [19-238]/protein 1 [25-167] (Homo sapiens (Human))	BDBM452353 (US10710986, Example 491 | US11555029, No. 491) Show SMILES COc1nc(cnc1CN1CC2(C1)CN(C2)C(C)=O)-c1cccc(c1Cl)-c1cccc(c1Cl)-c1ccc2c(CN3CC4(C3)CN(C4)C(C)=O)cn(C)c2n1 Show InChI InChI=1S/C41H42Cl2N8O3/c1-25(52)50-21-40(22-50)17-48(18-40)15-27-14-47(3)38-28(27)11-12-33(45-38)31-9-5-7-29(36(31)42)30-8-6-10-32(37(30)43)34-13-44-35(39(46-34)54-4)16-49-19-41(20-49)23-51(24-41)26(2)53/h5-14H,15-24H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0640	n/a	n/a	n/a	n/a	n/a	n/a
Gilead Sciences, Inc. US Patent					Assay Description Compounds were tested in biochemical protein-protein interaction assays to determine if they can specifically block the interaction between the extra...				US Patent US10710986 (2020) BindingDB Entry DOI: 10.7270/Q28S4SZM
					More data for this Ligand-Target Pair

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