Compile Data Set for Download or QSAR

Found 1229 hits with Last Name = 'lee' and Initial = 'js'   

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 (2019-nCoV)	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PDB UniChem		0.270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer					Assay Description The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...				Science 374: 1-13 (2021) BindingDB Entry DOI: 10.7270/Q23T9MCM
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50182020 (2-(4-(4-(3-methoxyphenyl)piperazin-1-yl)butyl)-4-m...) Show SMILES COc1cccc(c1)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1 Show InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)9-4-3-8-22-10-12-23(13-11-22)16-6-5-7-17(14-16)27-2/h5-7,14-15H,3-4,8-13H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description Agonist activity assessed by stimulation of [35S]GTP-gamma-S binding to human 5HT1A receptor expressed in CHO cells				Bioorg Med Chem Lett 16: 2101-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.052 BindingDB Entry DOI: 10.7270/Q2ZC82FS
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069035 ((7R,9aS)-7-Phenoxymethyl-2-phenyl-octahydro-pyrido...) Show SMILES C(Oc1ccccc1)[C@@H]1CC[C@H]2CN(CCN2C1)c1ccccc1 Show InChI InChI=1S/C21H26N2O/c1-3-7-19(8-4-1)23-14-13-22-15-18(11-12-20(22)16-23)17-24-21-9-5-2-6-10-21/h1-10,18,20H,11-17H2/t18-,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069036 ((7S,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...) Show SMILES C(Oc1ccccc1)[C@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069036 ((7S,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...) Show SMILES C(Oc1ccccc1)[C@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069037 ((7R,9aS)-7-Phenoxymethyl-2-pyridin-2-yl-octahydro-...) Show SMILES C(Oc1ccccc1)[C@@H]1CC[C@H]2CN(CCN2C1)c1ccccn1 Show InChI InChI=1S/C20H25N3O/c1-2-6-19(7-3-1)24-16-17-9-10-18-15-23(13-12-22(18)14-17)20-8-4-5-11-21-20/h1-8,11,17-18H,9-10,12-16H2/t17-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069039 ((7S,9aS)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...) Show SMILES Fc1ccc(OC[C@H]2CC[C@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069048 ((7R,9aS)-7-(4-Fluoro-phenoxymethyl)-2-pyrimidin-2-...) Show SMILES Fc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1 Show InChI InChI=1S/C19H23FN4O/c20-16-3-6-18(7-4-16)25-14-15-2-5-17-13-24(11-10-23(17)12-15)19-21-8-1-9-22-19/h1,3-4,6-9,15,17H,2,5,10-14H2/t15-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					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 UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem		3.11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer					Assay Description The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...				Science 374: 1-13 (2021) BindingDB Entry DOI: 10.7270/Q23T9MCM
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069034 ((7R,9aS)-2-(5-Chloro-pyridin-2-yl)-7-(4-fluoro-phe...) Show SMILES Fc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ccc(Cl)cn2)cc1 Show InChI InChI=1S/C20H23ClFN3O/c21-16-2-8-20(23-11-16)25-10-9-24-12-15(1-5-18(24)13-25)14-26-19-6-3-17(22)4-7-19/h2-4,6-8,11,15,18H,1,5,9-10,12-14H2/t15-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069041 ((7R,9aS)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...) Show SMILES Fc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069047 ((7R,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...) Show SMILES C(Oc1ccccc1)[C@@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069038 (7-Phenoxymethyl-2-pyrimidin-2-yl-octahydro-pyrido[...) Show SMILES C(Oc1ccccc1)C1CCC2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126226 (3-[5-(4-Cyano-benzoyl)-1-methyl-1H-pyrrol-2-yl]-N-...) Show SMILES CN(C(=O)CCc1ccc(C(=O)c2ccc(cc2)C#N)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C34H28Cl2N4O3/c1-21-7-10-23-5-4-6-30(33(23)38-21)43-20-26-27(35)15-17-28(32(26)36)40(3)31(41)18-14-25-13-16-29(39(25)2)34(42)24-11-8-22(19-37)9-12-24/h4-13,15-17H,14,18,20H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50070476 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-p...) Show SMILES Fc1cccc(F)c1-c1c2ccc(n2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc1n2 |(4.84,-12.94,;6.16,-13.74,;6.12,-15.28,;7.42,-16.09,;8.78,-15.35,;8.82,-13.81,;10.18,-13.08,;7.51,-13.01,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;12.86,-10.38,;15.24,-9.15,;16.08,-7.84,;15.37,-6.49,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;6.28,-1.17,;4.94,-1.94,;6.28,.37,;7.61,1.14,;8.94,.37,;8.94,-1.17,;10.29,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.52,-6.12,;2.29,-4.79,;,-6.12,;-.79,-7.46,;-.02,-8.8,;1.54,-8.8,;2.31,-10.13,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)| Show InChI InChI=1S/C44H22F8N4/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50/h1-20,53-54H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069042 ((7R,9aS)-7-(4-Fluoro-phenoxymethyl)-2-(4-fluoro-ph...) Show SMILES Fc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ccc(F)cc2)cc1 Show InChI InChI=1S/C21H24F2N2O/c22-17-2-7-19(8-3-17)25-12-11-24-13-16(1-6-20(24)14-25)15-26-21-9-4-18(23)5-10-21/h2-5,7-10,16,20H,1,6,11-15H2/t16-,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496900 (science.abl4784, 4) Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@@H]2[C@H]([C@@H]1C(=O)N[C@H](C[C@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C Show InChI InChI=1S/C28H37N5O6S2/c1-14(2)21(32-41(5,38)39)27(37)33-13-16-20(28(16,3)4)22(33)25(36)30-18(12-15-10-11-29-24(15)35)23(34)26-31-17-8-6-7-9-19(17)40-26/h6-9,14-16,18,20-22,32H,10-13H2,1-5H3,(H,29,35)(H,30,36)/t15-,16-,18-,20-,21+,22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		7.93	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer					Assay Description The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...				Science 374: 1-13 (2021) BindingDB Entry DOI: 10.7270/Q23T9MCM
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126231 (2-[5-(4-Cyano-benzoyl)-1-ethyl-1H-pyrrol-2-yl]-N-[...) Show SMILES CCn1c(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)ccc1C(=O)c1ccc(cc1)C#N Show InChI InChI=1S/C34H28Cl2N4O3/c1-4-40-25(14-16-29(40)34(42)24-12-9-22(19-37)10-13-24)18-31(41)39(3)28-17-15-27(35)26(32(28)36)20-43-30-7-5-6-23-11-8-21(2)38-33(23)30/h5-17H,4,18,20H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496901 (science.abl4784, 5) Show SMILES CC(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(=O)c1nc3ccccc3s1)C2(C)C Show InChI InChI=1S/C29H34F3N5O5S/c1-13(2)20(36-27(42)29(30,31)32)26(41)37-12-15-19(28(15,3)4)21(37)24(40)34-17(11-14-9-10-33-23(14)39)22(38)25-35-16-7-5-6-8-18(16)43-25/h5-8,13-15,17,19-21H,9-12H2,1-4H3,(H,33,39)(H,34,40)(H,36,42)/t14-,15-,17-,19-,20+,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer					Assay Description The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...				Science 374: 1-13 (2021) BindingDB Entry DOI: 10.7270/Q23T9MCM
					More data for this Ligand-Target Pair
Acetylcholinesterase (Electrophorus electricus (Electric eel))	BDBM50070473 ((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,4-difluoro-p...) Show SMILES Fc1ccc(c(F)c1)-c1c2ccc(n2)c(-c2ccc(F)cc2F)c2ccc([nH]2)c(-c2ccc(F)cc2F)c2ccc([nH]2)c(-c2ccc(F)cc2F)c2ccc1n2 |(7.4,-17.63,;7.42,-16.09,;6.12,-15.28,;6.16,-13.74,;7.51,-13.01,;8.82,-13.81,;10.18,-13.08,;8.78,-15.35,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;15.24,-9.15,;16.08,-7.84,;17.62,-7.93,;15.37,-6.49,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;8.94,-1.17,;8.94,.37,;7.61,1.14,;7.6,2.68,;6.28,.37,;6.28,-1.17,;4.94,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.52,-6.12,;,-6.12,;-.79,-7.46,;-2.32,-7.46,;-.02,-8.8,;1.54,-8.8,;2.31,-10.13,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)| Show InChI InChI=1S/C44H22F8N4/c45-21-1-5-25(29(49)17-21)41-33-9-11-35(53-33)42(26-6-2-22(46)18-30(26)50)37-13-15-39(55-37)44(28-8-4-24(48)20-32(28)52)40-16-14-38(56-40)43(36-12-10-34(41)54-36)27-7-3-23(47)19-31(27)51/h1-20,53-54H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Seoul National University Curated by ChEMBL					Assay Description Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot				Bioorg Med Chem Lett 10: 1435-8 (2000) BindingDB Entry DOI: 10.7270/Q20K27SF
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126252 (CHEMBL283394 | N-[2,4-Dichloro-3-(2-methyl-quinoli...) Show SMILES CN(C(=O)CCc1ccc(C(=O)c2cccnc2)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C32H28Cl2N4O3/c1-20-9-10-21-6-4-8-28(31(21)36-20)41-19-24-25(33)13-15-26(30(24)34)38(3)29(39)16-12-23-11-14-27(37(23)2)32(40)22-7-5-17-35-18-22/h4-11,13-15,17-18H,12,16,19H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069043 ((7R,9aS)-7-(4-Methoxy-phenoxymethyl)-2-pyrimidin-2...) Show SMILES COc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1 Show InChI InChI=1S/C20H26N4O2/c1-25-18-5-7-19(8-6-18)26-15-16-3-4-17-14-24(12-11-23(17)13-16)20-21-9-2-10-22-20/h2,5-10,16-17H,3-4,11-15H2,1H3/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126259 (3-[5-(4-Cyano-benzoyl)-1-methyl-1H-pyrrol-2-yl]-N-...) Show SMILES CN(C(=O)CCc1ccc(C(=O)c2ccc(cc2)C#N)n1C)c1ccc(C)c(COc2cccc3ccc(C)nc23)c1C Show InChI InChI=1S/C36H34N4O3/c1-23-9-18-31(25(3)30(23)22-43-33-8-6-7-27-13-10-24(2)38-35(27)33)40(5)34(41)20-17-29-16-19-32(39(29)4)36(42)28-14-11-26(21-37)12-15-28/h6-16,18-19H,17,20,22H2,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069049 ((7R,9aS)-7-(4-tert-Butyl-phenoxymethyl)-2-pyrimidi...) Show SMILES CC(C)(C)c1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1 Show InChI InChI=1S/C23H32N4O/c1-23(2,3)19-6-9-21(10-7-19)28-17-18-5-8-20-16-27(14-13-26(20)15-18)22-24-11-4-12-25-22/h4,6-7,9-12,18,20H,5,8,13-17H2,1-3H3/t18-,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126253 (2-[5-(4-Cyano-benzoyl)-1-methyl-1H-pyrrol-2-yl]-N-...) Show SMILES CN(C(=O)Cc1ccc(C(=O)c2ccc(cc2)C#N)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C33H26Cl2N4O3/c1-20-7-10-22-5-4-6-29(32(22)37-20)42-19-25-26(34)14-16-27(31(25)35)39(3)30(40)17-24-13-15-28(38(24)2)33(41)23-11-8-21(18-36)9-12-23/h4-16H,17,19H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126238 (2-[5-(4-Cyano-benzoyl)-1-propyl-1H-pyrrol-2-yl]-N-...) Show SMILES CCCn1c(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)ccc1C(=O)c1ccc(cc1)C#N Show InChI InChI=1S/C35H30Cl2N4O3/c1-4-18-41-26(14-16-30(41)35(43)25-12-9-23(20-38)10-13-25)19-32(42)40(3)29-17-15-28(36)27(33(29)37)21-44-31-7-5-6-24-11-8-22(2)39-34(24)31/h5-17H,4,18-19,21H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM496896 (US11312704, Compound 101 | US11351149, Example 49 ...) 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#N Show InChI InChI=1S/C23H29N5O4/c1-13(2)9-18(22(30)26-15(12-24)10-14-7-8-25-21(14)29)28-23(31)19-11-16-17(27-19)5-4-6-20(16)32-3/h4-6,11,13-15,18,27H,7-10H2,1-3H3,(H,25,29)(H,26,30)(H,28,31)/t14-,15-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer					Assay Description The respective human coronavirus Mpro in assay buffer (20 mM Tris-HCl, pH 7.3, 100 mM NaCl, 1 mM EDTA, 5 mM TCEP) and 0.1% BSA was added to assay-rea...				Science 374: 1-13 (2021) BindingDB Entry DOI: 10.7270/Q23T9MCM
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126263 (2-[1-Butyl-5-(4-cyano-benzoyl)-1H-pyrrol-2-yl]-N-[...) Show SMILES CCCCn1c(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)ccc1C(=O)c1ccc(cc1)C#N Show InChI InChI=1S/C36H32Cl2N4O3/c1-4-5-19-42-27(15-17-31(42)36(44)26-13-10-24(21-39)11-14-26)20-33(43)41(3)30-18-16-29(37)28(34(30)38)22-45-32-8-6-7-25-12-9-23(2)40-35(25)32/h6-18H,4-5,19-20,22H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126242 (CHEMBL280869 | N-[2,4-Dichloro-3-(2-methyl-quinoli...) Show SMILES CN(C(=O)Cc1ccc(C(=O)c2ccc(cc2)S(C)(=O)=O)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C33H29Cl2N3O5S/c1-20-8-9-21-6-5-7-29(32(21)36-20)43-19-25-26(34)15-17-27(31(25)35)38(3)30(39)18-23-12-16-28(37(23)2)33(40)22-10-13-24(14-11-22)44(4,41)42/h5-17H,18-19H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2B (Homo sapiens (Human))	BDBM50182020 (2-(4-(4-(3-methoxyphenyl)piperazin-1-yl)butyl)-4-m...) Show SMILES COc1cccc(c1)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1 Show InChI InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)9-4-3-8-22-10-12-23(13-11-22)16-6-5-7-17(14-16)27-2/h5-7,14-15H,3-4,8-13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Columbia University College of Physicians and Surgeons Curated by ChEMBL					Assay Description Binding affinity to 5HT2B receptor by radioligand binding assay				Bioorg Med Chem Lett 16: 2101-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.052 BindingDB Entry DOI: 10.7270/Q2ZC82FS
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50069036 ((7S,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...) Show SMILES C(Oc1ccccc1)[C@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50069036 ((7S,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...) Show SMILES C(Oc1ccccc1)[C@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126229 (3-[5-(6-Chloro-pyridine-3-carbonyl)-1-methyl-1H-py...) Show SMILES CN(C(=O)CCc1ccc(C(=O)c2ccc(Cl)nc2)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C32H27Cl3N4O3/c1-19-7-8-20-5-4-6-27(31(20)37-19)42-18-23-24(33)12-14-25(30(23)35)39(3)29(40)16-11-22-10-13-26(38(22)2)32(41)21-9-15-28(34)36-17-21/h4-10,12-15,17H,11,16,18H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126251 (2-[5-(4-Cyano-benzoyl)-1H-pyrrol-2-yl]-N-[2,4-dich...) Show SMILES CN(C(=O)Cc1ccc([nH]1)C(=O)c1ccc(cc1)C#N)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C32H24Cl2N4O3/c1-19-6-9-21-4-3-5-28(31(21)36-19)41-18-24-25(33)13-15-27(30(24)34)38(2)29(39)16-23-12-14-26(37-23)32(40)22-10-7-20(17-35)8-11-22/h3-15,37H,16,18H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069044 ((7R,9aR)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...) Show SMILES Fc1ccc(OC[C@@H]2CC[C@@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50069035 ((7R,9aS)-7-Phenoxymethyl-2-phenyl-octahydro-pyrido...) Show SMILES C(Oc1ccccc1)[C@@H]1CC[C@H]2CN(CCN2C1)c1ccccc1 Show InChI InChI=1S/C21H26N2O/c1-3-7-19(8-4-1)23-14-13-22-15-18(11-12-20(22)16-23)17-24-21-9-5-2-6-10-21/h1-10,18,20H,11-17H2/t18-,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126230 (2-[5-(4-Cyano-benzoyl)-1-(3-methyl-butyl)-1H-pyrro...) Show SMILES CC(C)CCn1c(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)ccc1C(=O)c1ccc(cc1)C#N Show InChI InChI=1S/C37H34Cl2N4O3/c1-23(2)18-19-43-28(14-16-32(43)37(45)27-12-9-25(21-40)10-13-27)20-34(44)42(4)31-17-15-30(38)29(35(31)39)22-46-33-7-5-6-26-11-8-24(3)41-36(26)33/h5-17,23H,18-20,22H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	44	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50001884 (2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...) Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126228 (2-[5-(4-Cyano-benzoyl)-1-methyl-1H-pyrrol-2-yl]-N-...) Show SMILES CCN(C(=O)Cc1ccc(C(=O)c2ccc(cc2)C#N)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C34H28Cl2N4O3/c1-4-40(31(41)18-25-14-16-29(39(25)3)34(42)24-12-9-22(19-37)10-13-24)28-17-15-27(35)26(32(28)36)20-43-30-7-5-6-23-11-8-21(2)38-33(23)30/h5-17H,4,18,20H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126233 (2-[5-(4-Acetylamino-benzoyl)-1-methyl-1H-pyrrol-2-...) Show SMILES CN(C(=O)Cc1ccc(C(=O)c2ccc(NC(C)=O)cc2)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C34H30Cl2N4O4/c1-20-8-9-22-6-5-7-30(33(22)37-20)44-19-26-27(35)15-17-28(32(26)36)40(4)31(42)18-25-14-16-29(39(25)3)34(43)23-10-12-24(13-11-23)38-21(2)41/h5-17H,18-19H2,1-4H3,(H,38,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50069039 ((7S,9aS)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...) Show SMILES Fc1ccc(OC[C@H]2CC[C@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126260 (2-[5-(4-Cyano-benzoyl)-1-methyl-1H-pyrrol-2-yl]-N-...) Show SMILES CN(C(=O)Cc1ccc(C(=O)c2ccc(cc2)C#N)n1C)c1ccc(C)c(COc2cccc3ccc(C)nc23)c1C Show InChI InChI=1S/C35H32N4O3/c1-22-9-17-30(24(3)29(22)21-42-32-8-6-7-26-13-10-23(2)37-34(26)32)39(5)33(40)19-28-16-18-31(38(28)4)35(41)27-14-11-25(20-36)12-15-27/h6-18H,19,21H2,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	69	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126255 (2-[5-(3-Acetylamino-benzoyl)-1-methyl-1H-pyrrol-2-...) Show SMILES CN(C(=O)Cc1ccc(C(=O)c2cccc(NC(C)=O)c2)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C34H30Cl2N4O4/c1-20-11-12-22-7-6-10-30(33(22)37-20)44-19-26-27(35)14-16-28(32(26)36)40(4)31(42)18-25-13-15-29(39(25)3)34(43)23-8-5-9-24(17-23)38-21(2)41/h5-17H,18-19H2,1-4H3,(H,38,41)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126246 (2-[5-(6-Cyano-pyridine-3-carbonyl)-1-methyl-1H-pyr...) Show SMILES CN(C(=O)Cc1ccc(C(=O)c2ccc(nc2)C#N)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C32H25Cl2N5O3/c1-19-7-8-20-5-4-6-28(31(20)37-19)42-18-24-25(33)12-14-26(30(24)34)39(3)29(40)15-23-11-13-27(38(23)2)32(41)21-9-10-22(16-35)36-17-21/h4-14,17H,15,18H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	74	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126250 (CHEMBL26192 | N-[2,4-Dichloro-3-(2-methyl-quinolin...) Show SMILES CN(C(=O)Cc1ccc(C(=O)c2ccc(cc2)S(N)(=O)=O)n1C)c1ccc(Cl)c(COc2cccc3ccc(C)nc23)c1Cl Show InChI InChI=1S/C32H28Cl2N4O5S/c1-19-7-8-20-5-4-6-28(31(20)36-19)43-18-24-25(33)14-16-26(30(24)34)38(3)29(39)17-22-11-15-27(37(22)2)32(40)21-9-12-23(13-10-21)44(35,41)42/h4-16H,17-18H2,1-3H3,(H2,35,41,42)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	76	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126241 (CHEMBL27702 | N-[2,4-Dichloro-3-(2-methyl-quinolin...) Show SMILES COc1ccc(cc1)C(=O)c1ccc(CC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)n1C Show InChI InChI=1S/C33H29Cl2N3O4/c1-20-8-9-21-6-5-7-29(32(21)36-20)42-19-25-26(34)15-17-27(31(25)35)38(3)30(39)18-23-12-16-28(37(23)2)33(40)22-10-13-24(41-4)14-11-22/h5-17H,18-19H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	92	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
B2 bradykinin receptor (Homo sapiens (Human))	BDBM50126262 (2-[5-(6-Cyano-pyridine-3-carbonyl)-1-methyl-1H-pyr...) Show SMILES CN(C(=O)Cc1ccc(C(=O)c2ccc(nc2)C#N)n1C)c1ccc(C)c(COc2cccc3ccc(C)nc23)c1C Show InChI InChI=1S/C34H31N5O3/c1-21-9-15-29(23(3)28(21)20-42-31-8-6-7-24-11-10-22(2)37-33(24)31)39(5)32(40)17-27-14-16-30(38(27)4)34(41)25-12-13-26(18-35)36-19-25/h6-16,19H,17,20H2,1-5H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Binding affinity towards human bradykinin receptor B2				Bioorg Med Chem Lett 13: 1341-4 (2003) BindingDB Entry DOI: 10.7270/Q2HM57T1
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50069045 ((7S,9aR)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...) Show SMILES Fc1ccc(OC[C@H]2CC[C@@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	106	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Central Research Curated by ChEMBL					Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.				Bioorg Med Chem Lett 8: 725-30 (1999) BindingDB Entry DOI: 10.7270/Q29Z941K
					More data for this Ligand-Target Pair

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