Compile Data Set for Download or QSAR

Found 774 hits with Last Name = 'katritch' and Initial = 'v'   

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
Histamine H1 receptor (Homo sapiens (Human))	BDBM50079527 ((3E)-3-dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimet...) Show SMILES CN(C)CC\C=C1\c2ccccc2COc2ccccc12 Show InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.178	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8195-206 (2011) Article DOI: 10.1021/jm2011589 BindingDB Entry DOI: 10.7270/Q2QF8T85
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50017698 (4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)-N,N...) Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	0.268	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50585129 (CHEMBL5077645) Show SMILES [H][C@@]12CCC[C@@](CCN1C\C=C\c1ccccc1)([C@@H]2O)c1cccc(O)c1 |r,THB:9:8:4.3.2:18| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.377	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50364063 (CHEMBL1950649) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CC[C@H]1CC[C@@H](CC1)C(=O)OC |r,wU:7.12,5.4,28.34,wD:8.8,10.11,25.27,(-2.37,-48.53,;-1.04,-49.31,;.3,-48.55,;1.62,-49.33,;1.61,-50.87,;2.93,-48.59,;2.94,-47.1,;4.43,-46.64,;5.27,-47.83,;6.72,-47.84,;4.37,-49.06,;4.85,-50.53,;4.89,-45.21,;3.96,-43.88,;4.91,-42.6,;6.23,-43.05,;7.53,-42.29,;7.52,-40.78,;8.97,-43.12,;8.97,-44.75,;7.59,-45.54,;6.24,-44.75,;10.31,-45.52,;11.64,-46.29,;12.97,-47.06,;14.3,-46.29,;15.63,-47.07,;16.96,-46.31,;16.97,-44.77,;15.64,-43.99,;14.3,-44.76,;18.31,-44,;18.32,-42.46,;19.64,-44.78,;20.98,-44.02,)| Show InChI InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12-,13-,16-,17+,18-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE 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
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to A2A adenosine receptor				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [D138N] (Homo sapiens (Human))	BDBM50159165 ((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...) Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r| Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.590	-52.7	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50585128 (CHEMBL5080654) Show SMILES [H][C@@]12CCC[C@@](CCN1CCc1ccccc1)(\C2=C\C(=O)OCC)c1cccc(O)c1 |r,THB:9:8:4.3.2:17| Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.633	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50585107 (CHEMBL5085974) Show SMILES CN(C)C(=O)C(CCN1CCN(CC1)c1cccc(Cl)c1Cl)(c1ccccc1)c1ccccc1 Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.832	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50585112 (CHEMBL5088070) Show SMILES CCc1cccc(N2CCN(CCC(C(=O)N(C)C)(c3ccccc3)c3ccccc3)CC2)c1Cl Show InChI	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.842	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					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	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintill...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50389797 (CHEMBL261482) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1 Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis				J Med Chem 55: 4297-308 (2012) Article DOI: 10.1021/jm300095s BindingDB Entry DOI: 10.7270/Q21C1XXC
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens)	BDBM50515233 (CHEMBL4551160) Show SMILES C[C@H]1CO[C@H](CN1C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1)c1ccc(N)nc1 |r| Show InChI InChI=1S/C25H31N5O2/c1-16-15-32-23(19-6-7-24(26)28-12-19)14-30(16)13-20-10-17(20)8-9-27-25(31)22-11-18-4-2-3-5-21(18)29-22/h2-7,11-12,16-17,20,23,29H,8-10,13-15H2,1H3,(H2,26,28)(H,27,31)/t16-,17-,20+,23+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of acetylcholinesterase in Rattus norvegicus (rat) cortex by Ellman method				Citation and Details
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	CHEMBL5273118 Show SMILES CCCCc1nc2cc(ccc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)S(O)(=O)=O Show InChI InChI=1S/C25H24N2O5S/c1-2-3-8-24-26-22-15-19(33(30,31)32)13-14-23(22)27(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(28)29/h4-7,9-15H,2-3,8,16H2,1H3,(H,28,29)(H,30,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL CHEMBL PC cid PC sid UniChem Similars		2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of acetylcholinesterase in Rattus norvegicus (rat) cortex by Ellman method				Citation and Details
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM22567 (3H]pyrilamine | CHEMBL511 | Dorantamin | Mepyramin...) Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	2.09	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8195-206 (2011) Article DOI: 10.1021/jm2011589 BindingDB Entry DOI: 10.7270/Q2QF8T85
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [K227A] (Homo sapiens (Human))	BDBM214798 (Dynorphin A (1-17) | YGGFLRRIRPKLK) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	2.20	-49.4	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens)	BDBM50585122 (CHEMBL5081136) Show SMILES CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2C[C@H](CN2)OCCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O |r| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintill...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to A2A adenosine receptor				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50364061 (CHEMBL1950652) Show SMILES CCn1nnnc1[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(N[C@H](CO)Cc3ccccc3)nc12 |r| Show InChI InChI=1S/C21H26N10O4/c1-2-31-19(27-28-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-18(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to human A2A adenosine receptor expressed in CHO cells				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [K227A] (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.5	-49.1	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM21220 ((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis				J Med Chem 55: 4297-308 (2012) Article DOI: 10.1021/jm300095s BindingDB Entry DOI: 10.7270/Q21C1XXC
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [K212A] (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	3.30	-48.4	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [D138A] (Homo sapiens (Human))	BDBM50159165 ((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...) Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r| Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.5	-48.3	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					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 Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintill...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50364044 (CHEMBL260203) Show SMILES Nc1nc(OCCc2cccc3ccccc23)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Show InChI InChI=1S/C22H23N5O5/c23-19-16-20(27(11-24-16)21-18(30)17(29)15(10-28)32-21)26-22(25-19)31-9-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15,17-18,21,28-30H,8-10H2,(H2,23,25,26)/t15-,17-,18-,21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to A2A adenosine receptor				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [I294A] (Homo sapiens (Human))	BDBM50159165 ((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...) Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r| Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.90	-48.0	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50316212 (6-(2,2-diphenylethylamino)-9-((2R,3R,4S,5S)-5-(eth...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC(c3ccccc3)c3ccccc3)nc(nc12)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1 |r| Show InChI InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to A2A adenosine receptor				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kappa-type opioid receptor [D138N] (Homo sapiens (Human))	BDBM214799 (1xx) Show SMILES FC(F)(F)c1cc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4)C(=O)[C@@H]23)ccc1Cl |r,c:12| Show InChI InChI=1S/C24H22ClF3N2O2/c25-20-10-9-17(13-19(20)24(26,27)28)29-22(31)18-8-4-7-16-11-12-30(23(32)21(16)18)14-15-5-2-1-3-6-15/h1-7,9-10,13,16,18,21H,8,11-12,14H2,(H,29,31)/t16-,18-,21+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4	-47.9	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [K227A] (Homo sapiens (Human))	BDBM50159165 ((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...) Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r| Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.40	-47.7	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens)	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 KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintill...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Homo sapiens (Human))	CHEMBL5273776 Show SMILES CCCCc1nc2cc(ccc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)S(=O)(=O)NC1CCCCC1 Show InChI InChI=1S/C31H35N3O4S/c1-2-3-13-30-32-28-20-25(39(37,38)33-24-9-5-4-6-10-24)18-19-29(28)34(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(35)36/h7-8,11-12,14-20,24,33H,2-6,9-10,13,21H2,1H3,(H,35,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL CHEMBL PC cid PC sid UniChem Similars		4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of acetylcholinesterase in Rattus norvegicus (rat) cortex by Ellman method				Citation and Details
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [K200A] (Homo sapiens (Human))	BDBM214798 (Dynorphin A (1-17) | YGGFLRRIRPKLK) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	4.80	-47.5	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50008984 (4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...) Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1 Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00611 BindingDB Entry DOI: 10.7270/Q2N301V5
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(3) dopamine receptor (Homo sapiens)	BDBM50515233 (CHEMBL4551160) Show SMILES C[C@H]1CO[C@H](CN1C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1)c1ccc(N)nc1 |r| Show InChI InChI=1S/C25H31N5O2/c1-16-15-32-23(19-6-7-24(26)28-12-19)14-30(16)13-20-10-17(20)8-9-27-25(31)22-11-18-4-2-3-5-21(18)29-22/h2-7,11-12,16-17,20,23,29H,8-10,13-15H2,1H3,(H2,26,28)(H,27,31)/t16-,17-,20+,23+/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to bovine serum albumin by circular dichroic probe technique				Citation and Details
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [K212A] (Homo sapiens (Human))	BDBM214798 (Dynorphin A (1-17) | YGGFLRRIRPKLK) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	5.40	-47.2	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50389798 (CHEMBL2070507) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CCC1 |r| Show InChI InChI=1S/C14H18N6O4/c15-11-7-12(17-4-16-11)20(5-18-7)14-9(22)8(21)10(24-14)13(23)19-6-2-1-3-6/h4-6,8-10,14,21-22H,1-3H2,(H,19,23)(H2,15,16,17)/t8-,9+,10-,14+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of 3[H]R-PIA from human A1 adenosine receptor expressed in CHO cells after 60 mins by Liquid scintillation analysis				J Med Chem 55: 4297-308 (2012) Article DOI: 10.1021/jm300095s BindingDB Entry DOI: 10.7270/Q21C1XXC
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens)	CHEMBL5267958 Show SMILES CCCCc1nc2cc(NC(=O)CC)ccc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O Show InChI InChI=1S/C28H29N3O3/c1-3-5-10-26-30-24-17-21(29-27(32)4-2)15-16-25(24)31(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)28(33)34/h6-9,11-17H,3-5,10,18H2,1-2H3,(H,29,32)(H,33,34)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL CHEMBL PC cid PC sid UniChem Similars		5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of acetylcholinesterase in Rattus norvegicus (rat) cortex by Ellman method				Citation and Details
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50119168 ((2R,3R,4S,5R)-2-(6-Amino-2-hex-1-ynyl-purin-9-yl)-...) Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 Show InChI InChI=1S/C16H21N5O4/c1-2-3-4-5-6-10-19-14(17)11-15(20-10)21(8-18-11)16-13(24)12(23)9(7-22)25-16/h8-9,12-13,16,22-24H,2-4,7H2,1H3,(H2,17,19,20)/t9-,12-,13-,16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to A2A adenosine receptor				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Rattus norvegicus (rat))	BDBM50364060 (CHEMBL1950647) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(NCCc3ccc(CCC(=O)NCCN)cc3)nc12 |r| Show InChI InChI=1S/C25H35N9O5/c1-2-28-23(38)20-18(36)19(37)24(39-20)34-13-31-17-21(27)32-25(33-22(17)34)30-11-9-15-5-3-14(4-6-15)7-8-16(35)29-12-10-26/h3-6,13,18-20,24,36-37H,2,7-12,26H2,1H3,(H,28,38)(H,29,35)(H3,27,30,32,33)/t18-,19+,20-,24+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.73	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]NECA from A2A adenosine receptor expressed in rat striatal membranes after 30 mins by liquid scintillation counting				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [I135A] (Homo sapiens (Human))	BDBM214798 (Dynorphin A (1-17) | YGGFLRRIRPKLK) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	6.20	-46.8	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Histamine H1 receptor (Homo sapiens (Human))	BDBM50358532 (CHEMBL1923521) Show SMILES C(c1ccccc1)c1ccccc1OC1CCNCC1 Show InChI InChI=1S/C18H21NO/c1-2-6-15(7-3-1)14-16-8-4-5-9-18(16)20-17-10-12-19-13-11-17/h1-9,17,19H,10-14H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
VU University Amsterdam Curated by ChEMBL					Assay Description Displacement of [3H]mepyramine from human histamine H1 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting				J Med Chem 54: 8195-206 (2011) Article DOI: 10.1021/jm2011589 BindingDB Entry DOI: 10.7270/Q2QF8T85
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) Show SMILES CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25?,26?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to A2A adenosine receptor				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50389797 (CHEMBL261482) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NC1CC1 Show InChI InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of 3[H]R-PIA from rat A1 adenosine receptor expressed in CHO cells after 60 min by Liquid scintillation analysis				J Med Chem 55: 4297-308 (2012) Article DOI: 10.1021/jm300095s BindingDB Entry DOI: 10.7270/Q21C1XXC
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [Y320A] (Homo sapiens (Human))	BDBM214798 (Dynorphin A (1-17) | YGGFLRRIRPKLK) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	6.60	-46.7	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [M226A] (Homo sapiens (Human))	BDBM214798 (Dynorphin A (1-17) | YGGFLRRIRPKLK) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	7.10	-46.5	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50339076 ((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...) Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Binding affinity to A2A adenosine receptor				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [M226A] (Homo sapiens (Human))	BDBM50159165 ((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...) Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r| Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.20	-46.5	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [E297A] (Homo sapiens (Human))	BDBM50159165 ((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...) Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r| Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.20	-46.5	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens)	CHEMBL5288831 Show SMILES CCCCc1nc2cc(ccc2n1Cc1ccc(cc1)-c1ccccc1C(O)=O)S(N)(=O)=O Show InChI InChI=1S/C25H25N3O4S/c1-2-3-8-24-27-22-15-19(33(26,31)32)13-14-23(22)28(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25(29)30/h4-7,9-15H,2-3,8,16H2,1H3,(H,29,30)(H2,26,31,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL CHEMBL PC cid PC sid UniChem Similars		7.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of acetylcholinesterase in Rattus norvegicus (rat) cortex by Ellman method				Citation and Details
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [H291F] (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	7.60	-46.3	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor [H291F] (Homo sapiens (Human))	BDBM50159165 ((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...) Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 |r| Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.80	-46.3	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM214798 (Dynorphin A (1-17) | YGGFLRRIRPKLK) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O |r| Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	8	-46.2	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina School of Medicine					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair

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