Compile Data Set for Download or QSAR

Found 45 hits with Last Name = 'bezawada' and Initial = 'p'   

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
Replicase polyprotein 1ab (BtCoV)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (BtCoV)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	0.0300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (Feline coronavirus (strain FIPV WSU-79/1146) (FCoV...)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (PEDV)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-OC43)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (BtCoV)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-NL63)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-HKU1)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM21130 (N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human KOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (MHV-A59)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM21015 ((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human MOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (HCoV-229E)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM21008 ((4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)pr...) Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]DPDPE from human DOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (IBV)	BDBM420298 (CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PDB UniChem	WIPO WO2021205298	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50234128 (CHEMBL4083911) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:14:4.5.6| Show InChI InChI=1S/C24H23NO4/c1-25-10-9-23-19-15-7-8-17(26)21(19)29-22(23)20(27)16(11-14-5-3-2-4-6-14)13-24(23,28)18(25)12-15/h2-8,11,18,22,26,28H,9-10,12-13H2,1H3/b16-11+/t18-,22+,23+,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]DPDPE from human DOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50234128 (CHEMBL4083911) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:14:4.5.6| Show InChI InChI=1S/C24H23NO4/c1-25-10-9-23-19-15-7-8-17(26)21(19)29-22(23)20(27)16(11-14-5-3-2-4-6-14)13-24(23,28)18(25)12-15/h2-8,11,18,22,26,28H,9-10,12-13H2,1H3/b16-11+/t18-,22+,23+,24-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human MOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (GUINEA PIG)	BDBM50454798 (7-Benzylidenenaltrexone | BNTX) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:17:6.5.4| Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12+/t21-,25+,26+,27-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from MOR in guinea pig brain membranes measured after 60 mins by scintillation counting method				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50454798 (7-Benzylidenenaltrexone | BNTX) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:17:6.5.4| Show InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12+/t21-,25+,26+,27-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from KOR in guinea pig brain membranes measured after 60 mins by scintillation counting method				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50234130 (CHEMBL4094170) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CCc6ccccc6)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:21:4.5.6| Show InChI InChI=1S/C31H29NO4/c33-24-12-11-22-18-25-31(35)19-23(17-21-9-5-2-6-10-21)27(34)29-30(31,26(22)28(24)36-29)14-16-32(25)15-13-20-7-3-1-4-8-20/h1-12,17,25,29,33,35H,13-16,18-19H2/b23-17+/t25-,29+,30+,31-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	56	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human MOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50234130 (CHEMBL4094170) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CCc6ccccc6)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:21:4.5.6| Show InChI InChI=1S/C31H29NO4/c33-24-12-11-22-18-25-31(35)19-23(17-21-9-5-2-6-10-21)27(34)29-30(31,26(22)28(24)36-29)14-16-32(25)15-13-20-7-3-1-4-8-20/h1-12,17,25,29,33,35H,13-16,18-19H2/b23-17+/t25-,29+,30+,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	84	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]DPDPE from human DOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM510049 ('WO2021205298, Compound 49 | (3S)-3-({N-[(4-methox...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(O)(O)=O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	WIPO WO2021205298	137	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50234129 (CHEMBL4073537) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CCCc6ccccc6)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:22:4.5.6| Show InChI InChI=1S/C32H31NO4/c34-25-14-13-23-19-26-32(36)20-24(18-22-10-5-2-6-11-22)28(35)30-31(32,27(23)29(25)37-30)15-17-33(26)16-7-12-21-8-3-1-4-9-21/h1-6,8-11,13-14,18,26,30,34,36H,7,12,15-17,19-20H2/b24-18+/t26-,30+,31+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	168	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]DPDPE from human DOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50234129 (CHEMBL4073537) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CCCc6ccccc6)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:22:4.5.6| Show InChI InChI=1S/C32H31NO4/c34-25-14-13-23-19-26-32(36)20-24(18-22-10-5-2-6-11-22)28(35)30-31(32,27(23)29(25)37-30)15-17-33(26)16-7-12-21-8-3-1-4-9-21/h1-6,8-11,13-14,18,26,30,34,36H,7,12,15-17,19-20H2/b24-18+/t26-,30+,31+,32-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	313	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from human MOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50234130 (CHEMBL4094170) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CCc6ccccc6)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:21:4.5.6| Show InChI InChI=1S/C31H29NO4/c33-24-12-11-22-18-25-31(35)19-23(17-21-9-5-2-6-10-21)27(34)29-30(31,26(22)28(24)36-29)14-16-32(25)15-13-20-7-3-1-4-8-20/h1-12,17,25,29,33,35H,13-16,18-19H2/b23-17+/t25-,29+,30+,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	602	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human KOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50234129 (CHEMBL4073537) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CCCc6ccccc6)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:22:4.5.6| Show InChI InChI=1S/C32H31NO4/c34-25-14-13-23-19-26-32(36)20-24(18-22-10-5-2-6-11-22)28(35)30-31(32,27(23)29(25)37-30)15-17-33(26)16-7-12-21-8-3-1-4-9-21/h1-6,8-11,13-14,18,26,30,34,36H,7,12,15-17,19-20H2/b24-18+/t26-,30+,31+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	793	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human KOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50234128 (CHEMBL4083911) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:14:4.5.6| Show InChI InChI=1S/C24H23NO4/c1-25-10-9-23-19-15-7-8-17(26)21(19)29-22(23)20(27)16(11-14-5-3-2-4-6-14)13-24(23,28)18(25)12-15/h2-8,11,18,22,26,28H,9-10,12-13H2,1H3/b16-11+/t18-,22+,23+,24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human KOR expressed in CHO cells				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM510049 ('WO2021205298, Compound 49 | (3S)-3-({N-[(4-methox...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(O)(O)=O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	WIPO WO2021205298	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146593 (CHEMBL3764851) Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1 Show InChI InChI=1S/C35H58N6O2/c36-24-10-4-1-6-12-26-40-34(38)30-16-20-32(21-17-30)42-28-14-8-3-9-15-29-43-33-22-18-31(19-23-33)35(39)41-27-13-7-2-5-11-25-37/h16-23H,1-15,24-29,36-37H2,(H2,38,40)(H2,39,41)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146592 (CHEMBL3764285) Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1 Show InChI InChI=1S/C36H60N6O2/c37-25-11-5-3-7-13-27-41-35(39)31-17-21-33(22-18-31)43-29-15-9-1-2-10-16-30-44-34-23-19-32(20-24-34)36(40)42-28-14-8-4-6-12-26-38/h17-24H,1-16,25-30,37-38H2,(H2,39,41)(H2,40,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146595 (CHEMBL3765382) Show SMILES NCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)NCCCCCN)cc1 Show InChI InChI=1S/C29H46N6O2/c30-18-4-1-6-20-34-28(32)24-10-14-26(15-11-24)36-22-8-3-9-23-37-27-16-12-25(13-17-27)29(33)35-21-7-2-5-19-31/h10-17H,1-9,18-23,30-31H2,(H2,32,34)(H2,33,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50100895 (2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...) Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein S100-B (Rattus norvegicus)	BDBM50146596 (CHEMBL3765054) Show SMILES CNC(=O)NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NC(=O)NC)cc1 Show InChI InChI=1S/C25H34N6O4/c1-28-24(32)30-22(26)18-8-12-20(13-9-18)34-16-6-4-3-5-7-17-35-21-14-10-19(11-15-21)23(27)31-25(33)29-2/h8-15H,3-7,16-17H2,1-2H3,(H3,26,28,30,32)(H3,27,29,31,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.82E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146594 (CHEMBL3765771) Show SMILES C(CCCOc1ccc(cc1)C1=NCCN1)CCCOc1ccc(cc1)C1=NCCN1 |t:12,29| Show InChI InChI=1S/C25H32N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.22E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146596 (CHEMBL3765054) Show SMILES CNC(=O)NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NC(=O)NC)cc1 Show InChI InChI=1S/C25H34N6O4/c1-28-24(32)30-22(26)18-8-12-20(13-9-18)34-16-6-4-3-5-7-17-35-21-14-10-19(11-15-21)23(27)31-25(33)29-2/h8-15H,3-7,16-17H2,1-2H3,(H3,26,28,30,32)(H3,27,29,31,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	8.95E+4	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50100895 (2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...) Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein S100-B (Rattus norvegicus)	BDBM45440 (4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydro...) Show SMILES NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1 Show InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Binding affinity to recombinant rat calcium loaded S100-B by isothermal titration calorimetry				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein S100-B (Rattus norvegicus)	BDBM45440 (4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydro...) Show SMILES NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1 Show InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	4.40E+4	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Binding affinity to recombinant rat calcium loaded S100-B by fluorescence spectrophotometric analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab (2019-nCoV)	BDBM429505 (Remdesivir | med.21724, Compound 178) Show SMILES CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)c1ccc2c(N)ncnn12)Oc1ccccc1 Show InChI InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	WIPO WO2021205298	n/a	n/a	n/a	n/a	74	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to protect cells against infection by SARS-CoV-2 is measured by a cell viability assay similar to that described in Weislow,...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM510049 ('WO2021205298, Compound 49 | (3S)-3-({N-[(4-methox...) Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(O)(O)=O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	WIPO WO2021205298	n/a	n/a	n/a	n/a	144	n/a	n/a	n/a	n/a
TBA					Assay Description The ability of compounds to protect cells against infection by SARS-CoV-2 is measured by a cell viability assay similar to that described in Weislow,...				Citation and Details BindingDB Entry DOI: 10.7270/Q232001P
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146592 (CHEMBL3764285) Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1 Show InChI InChI=1S/C36H60N6O2/c37-25-11-5-3-7-13-27-41-35(39)31-17-21-33(22-18-31)43-29-15-9-1-2-10-16-30-44-34-23-19-32(20-24-34)36(40)42-28-14-8-4-6-12-26-38/h17-24H,1-16,25-30,37-38H2,(H2,39,41)(H2,40,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146593 (CHEMBL3764851) Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1 Show InChI InChI=1S/C35H58N6O2/c36-24-10-4-1-6-12-26-40-34(38)30-16-20-32(21-17-30)42-28-14-8-3-9-15-29-43-33-22-18-31(19-23-33)35(39)41-27-13-7-2-5-11-25-37/h16-23H,1-15,24-29,36-37H2,(H2,38,40)(H2,39,41)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146595 (CHEMBL3765382) Show SMILES NCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)NCCCCCN)cc1 Show InChI InChI=1S/C29H46N6O2/c30-18-4-1-6-20-34-28(32)24-10-14-26(15-11-24)36-22-8-3-9-23-37-27-16-12-25(13-17-27)29(33)35-21-7-2-5-19-31/h10-17H,1-9,18-23,30-31H2,(H2,32,34)(H2,33,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146594 (CHEMBL3765771) Show SMILES C(CCCOc1ccc(cc1)C1=NCCN1)CCCOc1ccc(cc1)C1=NCCN1 |t:12,29| Show InChI InChI=1S/C25H32N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.03E+5	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50234128 (CHEMBL4083911) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:14:4.5.6| Show InChI InChI=1S/C24H23NO4/c1-25-10-9-23-19-15-7-8-17(26)21(19)29-22(23)20(27)16(11-14-5-3-2-4-6-14)13-24(23,28)18(25)12-15/h2-8,11,18,22,26,28H,9-10,12-13H2,1H3/b16-11+/t18-,22+,23+,24-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	72	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Agonist activity at MOR (unknown origin) by [35S]GTPgamma binding assay				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50234130 (CHEMBL4094170) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CCc6ccccc6)CC[C@@]14[C@@]5(O)C\C(=C/c1ccccc1)C2=O)ccc3O |r,THB:10:9:21:4.5.6| Show InChI InChI=1S/C31H29NO4/c33-24-12-11-22-18-25-31(35)19-23(17-21-9-5-2-6-10-21)27(34)29-30(31,26(22)28(24)36-29)14-16-32(25)15-13-20-7-3-1-4-8-20/h1-12,17,25,29,33,35H,13-16,18-19H2/b23-17+/t25-,29+,30+,31-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	253	n/a	n/a	n/a	n/a
West Virginia University School of Pharmacy Curated by ChEMBL					Assay Description Agonist activity at MOR (unknown origin) by [35S]GTPgamma binding assay				Bioorg Med Chem Lett 27: 666-669 (2017) Article DOI: 10.1016/j.bmcl.2016.11.057 BindingDB Entry DOI: 10.7270/Q22V2JBQ
					More data for this Ligand-Target Pair