Compile Data Set for Download or QSAR

Found 5048 hits with Last Name = 'king' and Initial = 'e'   

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
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50337878 ((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...) Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay				Bioorg Med Chem Lett 21: 1354-8 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.01.043 BindingDB Entry DOI: 10.7270/Q2NC61HQ
					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 (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
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50296345 ((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...) Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10| Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay				Bioorg Med Chem Lett 21: 1354-8 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.01.043 BindingDB Entry DOI: 10.7270/Q2NC61HQ
					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
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50337881 ((R)-1-(9-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)...) Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C36H49N3O5/c40-27-30-25-29(17-18-34(30)41)35(42)26-37-21-11-4-2-1-3-5-12-22-39-23-19-31(20-24-39)44-36(43)38-33-16-10-9-15-32(33)28-13-7-6-8-14-28/h6-10,13-18,25,31,35,37,40-42H,1-5,11-12,19-24,26-27H2,(H,38,43)/t35-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay				Bioorg Med Chem Lett 21: 1354-8 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.01.043 BindingDB Entry DOI: 10.7270/Q2NC61HQ
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50337880 ((R)-1-(9-(2-(3-formamido-4-hydroxyphenyl)-2-hydrox...) Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c(NC=O)c1 |r| Show InChI InChI=1S/C36H48N4O5/c41-27-38-33-25-29(17-18-34(33)42)35(43)26-37-21-11-4-2-1-3-5-12-22-40-23-19-30(20-24-40)45-36(44)39-32-16-10-9-15-31(32)28-13-7-6-8-14-28/h6-10,13-18,25,27,30,35,37,42-43H,1-5,11-12,19-24,26H2,(H,38,41)(H,39,44)/t35-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay				Bioorg Med Chem Lett 21: 1354-8 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.01.043 BindingDB Entry DOI: 10.7270/Q2NC61HQ
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50337878 ((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...) Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay				Bioorg Med Chem Lett 21: 1354-8 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.01.043 BindingDB Entry DOI: 10.7270/Q2NC61HQ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209809 (4-(3-(dimethylamino)-1-(4-(3-(piperidin-1-yl)propo...) Show SMILES CN(C)CCC(Oc1ccc(cc1)C#N)c1ccc(OCCCN2CCCCC2)cc1 |w:5.4| Show InChI InChI=1S/C26H35N3O2/c1-28(2)19-15-26(31-25-11-7-22(21-27)8-12-25)23-9-13-24(14-10-23)30-20-6-18-29-16-4-3-5-17-29/h7-14,26H,3-6,15-20H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					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
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217586 (CHEMBL442080 | N-(4-(3-((methylamino)methyl)-4-(4-...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCNC1CC1 Show InChI InChI=1S/C22H26N2OS/c1-23-16-18-15-17(5-3-4-14-24-19-7-8-19)6-13-22(18)25-20-9-11-21(26-2)12-10-20/h6,9-13,15,19,23-24H,4,7-8,14,16H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50337877 ((R)-1-(8-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...) Show SMILES O[C@@H](CNCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C37H46N4O5/c42-33-18-16-30(31-17-19-35(44)40-36(31)33)34(43)26-38-22-10-3-1-2-4-11-23-41-24-20-28(21-25-41)46-37(45)39-32-15-9-8-14-29(32)27-12-6-5-7-13-27/h5-9,12-19,28,34,38,42-43H,1-4,10-11,20-26H2,(H,39,45)(H,40,44)/t34-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay				Bioorg Med Chem Lett 21: 1354-8 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.01.043 BindingDB Entry DOI: 10.7270/Q2NC61HQ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217584 ((5-(4-(4-isopropylpiperazin-1-yl)butyl)-2-(4-(meth...) Show SMILES CNCc1cc(CCCCN2CCN(CC2)C(C)C)ccc1Oc1ccc(SC)cc1 Show InChI InChI=1S/C26H39N3OS/c1-21(2)29-17-15-28(16-18-29)14-6-5-7-22-8-13-26(23(19-22)20-27-3)30-24-9-11-25(31-4)12-10-24/h8-13,19,21,27H,5-7,14-18,20H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217575 (4-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phe...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCNC(=O)C1 Show InChI InChI=1S/C23H27N3O2S/c1-24-16-19-15-18(5-3-4-13-26-14-12-25-23(27)17-26)6-11-22(19)28-20-7-9-21(29-2)10-8-20/h6-11,15,24H,4,12-14,16-17H2,1-2H3,(H,25,27)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50371305 (CHEMBL272077) Show SMILES CNCc1cc(ccc1Oc1ccc(Cl)cc1)C(=O)N1CCCN(CC1)C(C)C Show InChI InChI=1S/C23H30ClN3O2/c1-17(2)26-11-4-12-27(14-13-26)23(28)18-5-10-22(19(15-18)16-25-3)29-21-8-6-20(24)7-9-21/h5-10,15,17,25H,4,11-14,16H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development L.L.C. Curated by ChEMBL					Assay Description Inhibition of human histamine H3 receptor				Bioorg Med Chem Lett 18: 39-43 (2008) Article DOI: 10.1016/j.bmcl.2007.11.016 BindingDB Entry DOI: 10.7270/Q2R49RMD
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217592 ((5-(4-(4-isopropylpiperazin-1-yl)but-1-ynyl)-2-(4-...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCN(CC1)C(C)C Show InChI InChI=1S/C26H35N3OS/c1-21(2)29-17-15-28(16-18-29)14-6-5-7-22-8-13-26(23(19-22)20-27-3)30-24-9-11-25(31-4)12-10-24/h8-13,19,21,27H,6,14-18,20H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217593 ((5-bromo-2-(4-(methylthio)phenoxy)phenyl)-N-methyl...) Show SMILES CNCc1cc(Br)ccc1Oc1ccc(SC)cc1 Show InChI InChI=1S/C15H16BrNOS/c1-17-10-11-9-12(16)3-8-15(11)18-13-4-6-14(19-2)7-5-13/h3-9,17H,10H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					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
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50337870 (1-(7-aminoheptyl)piperidin-4-yl biphenyl-2-ylcarba...) Show SMILES NCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 Show InChI InChI=1S/C25H35N3O2/c26-17-9-2-1-3-10-18-28-19-15-22(16-20-28)30-25(29)27-24-14-8-7-13-23(24)21-11-5-4-6-12-21/h4-8,11-14,22H,1-3,9-10,15-20,26H2,(H,27,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay				Bioorg Med Chem Lett 21: 1354-8 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.01.043 BindingDB Entry DOI: 10.7270/Q2NC61HQ
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217579 ((5-(4-(4-fluoropiperidin-1-yl)but-1-ynyl)-2-(4-(me...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCC(F)CC1 Show InChI InChI=1S/C24H29FN2OS/c1-26-18-20-17-19(5-3-4-14-27-15-12-21(25)13-16-27)6-11-24(20)28-22-7-9-23(29-2)10-8-22/h6-11,17,21,26H,4,12-16,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217590 ((5-(4-(4-cyclopropylpiperazin-1-yl)butyl)-2-(4-(me...) Show SMILES CNCc1cc(CCCCN2CCN(CC2)C2CC2)ccc1Oc1ccc(SC)cc1 Show InChI InChI=1S/C26H37N3OS/c1-27-20-22-19-21(6-13-26(22)30-24-9-11-25(31-2)12-10-24)5-3-4-14-28-15-17-29(18-16-28)23-7-8-23/h6,9-13,19,23,27H,3-5,7-8,14-18,20H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209802 (CHEMBL438490 | N,N-dimethyl-3-phenoxy-3-(4-(3-(pip...) Show SMILES CN(C)CCC(Oc1ccccc1)c1ccc(OCCCN2CCCCC2)cc1 |w:5.5| Show InChI InChI=1S/C25H36N2O2/c1-26(2)20-16-25(29-24-10-5-3-6-11-24)22-12-14-23(15-13-22)28-21-9-19-27-17-7-4-8-18-27/h3,5-6,10-15,25H,4,7-9,16-21H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50159110 (1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...) Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1 Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to human histamine H3 receptor				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209815 (3-(3-methoxyphenoxy)-N,N-dimethyl-3-(4-(3-(piperid...) Show SMILES COc1cccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)c1 |w:8.8| Show InChI InChI=1S/C26H38N2O3/c1-27(2)19-15-26(31-25-10-7-9-24(21-25)29-3)22-11-13-23(14-12-22)30-20-8-18-28-16-5-4-6-17-28/h7,9-14,21,26H,4-6,8,15-20H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209806 (CHEMBL245307 | N,N-dimethyl-3-phenyl-3-(3-(3-(pipe...) Show SMILES CN(C)CCC(Oc1cccc(OCCCN2CCCCC2)c1)c1ccccc1 |w:5.4| Show InChI InChI=1S/C25H36N2O2/c1-26(2)19-15-25(22-11-5-3-6-12-22)29-24-14-9-13-23(21-24)28-20-10-18-27-16-7-4-8-17-27/h3,5-6,9,11-14,21,25H,4,7-8,10,15-20H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209810 (CHEMBL245516 | N,N-dimethyl-3-(4-(3-(piperidin-1-y...) Show SMILES CN(C)CCC(Oc1ccc(C)cc1)c1ccc(OCCCN2CCCCC2)cc1 |w:5.4| Show InChI InChI=1S/C26H38N2O2/c1-22-8-12-25(13-9-22)30-26(16-20-27(2)3)23-10-14-24(15-11-23)29-21-7-19-28-17-5-4-6-18-28/h8-15,26H,4-7,16-21H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50371294 (CHEMBL257208) Show SMILES CNCc1cc(ccc1Oc1cccc(c1)C#N)C(=O)N1CCCN(CC1)C1CC1 Show InChI InChI=1S/C24H28N4O2/c1-26-17-20-15-19(6-9-23(20)30-22-5-2-4-18(14-22)16-25)24(29)28-11-3-10-27(12-13-28)21-7-8-21/h2,4-6,9,14-15,21,26H,3,7-8,10-13,17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development L.L.C. Curated by ChEMBL					Assay Description Inhibition of human histamine H3 receptor				Bioorg Med Chem Lett 18: 39-43 (2008) Article DOI: 10.1016/j.bmcl.2007.11.016 BindingDB Entry DOI: 10.7270/Q2R49RMD
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50217589 ((6S,10bR)-6-(4-methoxyphenyl)-9-(3-(piperidin-1-yl...) Show SMILES COc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2cc(OCCCN3CCCCC3)ccc12 Show InChI InChI=1S/C27H36N2O2/c1-30-22-10-8-21(9-11-22)26-20-29-17-5-7-27(29)25-19-23(12-13-24(25)26)31-18-6-16-28-14-3-2-4-15-28/h8-13,19,26-27H,2-7,14-18,20H2,1H3/t26-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development L.L.C. Curated by ChEMBL					Assay Description Inhibition of human histamine H3 receptor				Bioorg Med Chem Lett 18: 39-43 (2008) Article DOI: 10.1016/j.bmcl.2007.11.016 BindingDB Entry DOI: 10.7270/Q2R49RMD
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217565 ((5-(4-(4-isopropyl-1,4-diazepan-1-yl)but-1-ynyl)-2...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCCN(CC1)C(C)C Show InChI InChI=1S/C27H37N3OS/c1-22(2)30-17-7-16-29(18-19-30)15-6-5-8-23-9-14-27(24(20-23)21-28-3)31-25-10-12-26(32-4)13-11-25/h9-14,20,22,28H,6-7,15-19,21H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50217572 (CHEMBL393036 | N-methyl(2-(4-(methylthio)phenoxy)-...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCCCC1 Show InChI InChI=1S/C24H30N2OS/c1-25-19-21-18-20(8-4-7-17-26-15-5-3-6-16-26)9-14-24(21)27-22-10-12-23(28-2)13-11-22/h9-14,18,25H,3,5-7,15-17,19H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to human SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217572 (CHEMBL393036 | N-methyl(2-(4-(methylthio)phenoxy)-...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCCCC1 Show InChI InChI=1S/C24H30N2OS/c1-25-19-21-18-20(8-4-7-17-26-15-5-3-6-16-26)9-14-24(21)27-22-10-12-23(28-2)13-11-22/h9-14,18,25H,3,5-7,15-17,19H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50217589 ((6S,10bR)-6-(4-methoxyphenyl)-9-(3-(piperidin-1-yl...) Show SMILES COc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2cc(OCCCN3CCCCC3)ccc12 Show InChI InChI=1S/C27H36N2O2/c1-30-22-10-8-21(9-11-22)26-20-29-17-5-7-27(29)25-19-23(12-13-24(25)26)31-18-6-16-28-14-3-2-4-15-28/h8-13,19,26-27H,2-7,14-18,20H2,1H3/t26-,27+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to human histamine H3 receptor				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50337886 ((R)-1-(7-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...) Show SMILES O[C@@H](CNCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r| Show InChI InChI=1S/C36H44N4O5/c41-32-17-15-29(30-16-18-34(43)39-35(30)32)33(42)25-37-21-9-2-1-3-10-22-40-23-19-27(20-24-40)45-36(44)38-31-14-8-7-13-28(31)26-11-5-4-6-12-26/h4-8,11-18,27,33,37,41-42H,1-3,9-10,19-25H2,(H,38,44)(H,39,43)/t33-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay				Bioorg Med Chem Lett 21: 1354-8 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.01.043 BindingDB Entry DOI: 10.7270/Q2NC61HQ
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50337872 (1-(9-aminononyl)piperidin-4-yl biphenyl-2-ylcarbam...) Show SMILES NCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 Show InChI InChI=1S/C27H39N3O2/c28-19-11-4-2-1-3-5-12-20-30-21-17-24(18-22-30)32-27(31)29-26-16-10-9-15-25(26)23-13-7-6-8-14-23/h6-10,13-16,24H,1-5,11-12,17-22,28H2,(H,29,31)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay				Bioorg Med Chem Lett 21: 1354-8 (2011) Checked by Author Article DOI: 10.1016/j.bmcl.2011.01.043 BindingDB Entry DOI: 10.7270/Q2NC61HQ
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209812 ((4-(3-(dimethylamino)-1-phenoxypropyl)phenyl)(4-is...) Show SMILES CC(C)N1CCN(CC1)C(=O)c1ccc(cc1)C(CCN(C)C)Oc1ccccc1 |w:17.19| Show InChI InChI=1S/C25H35N3O2/c1-20(2)27-16-18-28(19-17-27)25(29)22-12-10-21(11-13-22)24(14-15-26(3)4)30-23-8-6-5-7-9-23/h5-13,20,24H,14-19H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209816 (3-(4-(1-isopropylpiperidin-4-yloxy)phenyl)-N,N-dim...) Show SMILES CC(C)N1CCC(CC1)Oc1ccc(cc1)C(CCN(C)C)Oc1ccccc1 |w:16.18| Show InChI InChI=1S/C25H36N2O2/c1-20(2)27-18-14-24(15-19-27)28-23-12-10-21(11-13-23)25(16-17-26(3)4)29-22-8-6-5-7-9-22/h5-13,20,24-25H,14-19H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50217576 (CHEMBL236046 | N-methyl(2-(4-(methylthio)phenoxy)-...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCOCC1 Show InChI InChI=1S/C23H28N2O2S/c1-24-18-20-17-19(5-3-4-12-25-13-15-26-16-14-25)6-11-23(20)27-21-7-9-22(28-2)10-8-21/h6-11,17,24H,4,12-16,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to human SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					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
Histamine H3 receptor (Homo sapiens (Human))	BDBM50371290 (CHEMBL401683) Show SMILES CNCc1cc(ccc1Oc1ccccc1)C(=O)N1CCCN(CC1)C1CC1 Show InChI InChI=1S/C23H29N3O2/c1-24-17-19-16-18(8-11-22(19)28-21-6-3-2-4-7-21)23(27)26-13-5-12-25(14-15-26)20-9-10-20/h2-4,6-8,11,16,20,24H,5,9-10,12-15,17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development L.L.C. Curated by ChEMBL					Assay Description Inhibition of human histamine H3 receptor				Bioorg Med Chem Lett 18: 39-43 (2008) Article DOI: 10.1016/j.bmcl.2007.11.016 BindingDB Entry DOI: 10.7270/Q2R49RMD
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50371289 (CHEMBL258349) Show SMILES CNCc1cc(ccc1Oc1ccc(F)cc1)C(=O)N1CCCN(CC1)C1CC1 Show InChI InChI=1S/C23H28FN3O2/c1-25-16-18-15-17(3-10-22(18)29-21-8-4-19(24)5-9-21)23(28)27-12-2-11-26(13-14-27)20-6-7-20/h3-5,8-10,15,20,25H,2,6-7,11-14,16H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development L.L.C. Curated by ChEMBL					Assay Description Inhibition of human histamine H3 receptor				Bioorg Med Chem Lett 18: 39-43 (2008) Article DOI: 10.1016/j.bmcl.2007.11.016 BindingDB Entry DOI: 10.7270/Q2R49RMD
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50217576 (CHEMBL236046 | N-methyl(2-(4-(methylthio)phenoxy)-...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCOCC1 Show InChI InChI=1S/C23H28N2O2S/c1-24-18-20-17-19(5-3-4-12-25-13-15-26-16-14-25)6-11-23(20)27-21-7-9-22(28-2)10-8-21/h6-11,17,24H,4,12-16,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development L.L.C. Curated by ChEMBL					Assay Description Inhibition of human SERT				Bioorg Med Chem Lett 18: 39-43 (2008) Article DOI: 10.1016/j.bmcl.2007.11.016 BindingDB Entry DOI: 10.7270/Q2R49RMD
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209800 (CHEMBL394321 | N,N-dimethyl-3-(4-(methylthio)pheno...) Show SMILES CSc1ccc(OC(CCN(C)C)c2ccc(OCCCN3CCCCC3)cc2)cc1 |w:7.7| Show InChI InChI=1S/C26H38N2O2S/c1-27(2)20-16-26(30-24-12-14-25(31-3)15-13-24)22-8-10-23(11-9-22)29-21-7-19-28-17-5-4-6-18-28/h8-15,26H,4-7,16-21H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					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
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50217579 ((5-(4-(4-fluoropiperidin-1-yl)but-1-ynyl)-2-(4-(me...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCC(F)CC1 Show InChI InChI=1S/C24H29FN2OS/c1-26-18-20-17-19(5-3-4-14-27-15-12-21(25)13-16-27)6-11-24(20)28-22-7-9-23(29-2)10-8-22/h6-11,17,21,26H,4,12-16,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to human SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217576 (CHEMBL236046 | N-methyl(2-(4-(methylthio)phenoxy)-...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCOCC1 Show InChI InChI=1S/C23H28N2O2S/c1-24-18-20-17-19(5-3-4-12-25-13-15-26-16-14-25)6-11-23(20)27-21-7-9-22(28-2)10-8-21/h6-11,17,24H,4,12-16,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209799 (3-(3,4-dichlorophenoxy)-N,N-dimethyl-3-(4-(3-(pipe...) Show SMILES CN(C)CCC(Oc1ccc(Cl)c(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1 |w:5.4| Show InChI InChI=1S/C25H34Cl2N2O2/c1-28(2)17-13-25(31-22-11-12-23(26)24(27)19-22)20-7-9-21(10-8-20)30-18-6-16-29-14-4-3-5-15-29/h7-12,19,25H,3-6,13-18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217577 (CHEMBL236010 | N-methyl(2-(4-(methylthio)phenoxy)-...) Show SMILES CNCc1cc(CCCCN2CCSCC2)ccc1Oc1ccc(SC)cc1 Show InChI InChI=1S/C23H32N2OS2/c1-24-18-20-17-19(5-3-4-12-25-13-15-28-16-14-25)6-11-23(20)26-21-7-9-22(27-2)10-8-21/h6-11,17,24H,3-5,12-16,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair
Histamine H3 receptor (Homo sapiens (Human))	BDBM50209799 (3-(3,4-dichlorophenoxy)-N,N-dimethyl-3-(4-(3-(pipe...) Show SMILES CN(C)CCC(Oc1ccc(Cl)c(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1 |w:5.4| Show InChI InChI=1S/C25H34Cl2N2O2/c1-28(2)17-13-25(31-22-11-12-23(26)24(27)19-22)20-7-9-21(10-8-20)30-18-6-16-29-14-4-3-5-15-29/h7-12,19,25H,3-6,13-18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Binding affinity at human histamine H3 receptor				Bioorg Med Chem Lett 17: 3130-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.034 BindingDB Entry DOI: 10.7270/Q2H131QK
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50217595 (CHEMBL237317 | N-methyl(2-(4-(methylthio)phenoxy)-...) Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCSCC1 Show InChI InChI=1S/C23H28N2OS2/c1-24-18-20-17-19(5-3-4-12-25-13-15-28-16-14-25)6-11-23(20)26-21-7-9-22(27-2)10-8-21/h6-11,17,24H,4,12-16,18H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development LLC Curated by ChEMBL					Assay Description Binding affinity to rat SERT				Bioorg Med Chem Lett 17: 4799-803 (2007) Article DOI: 10.1016/j.bmcl.2007.06.061 BindingDB Entry DOI: 10.7270/Q2F18ZFF
					More data for this Ligand-Target Pair

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