Compile Data Set for Download or QSAR

Found 53263 hits with Last Name = 'na' and Initial = 'h'   

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
D(2) dopamine receptor (Homo sapiens (Human))	BDBM50059510 (8-Methoxy-3-phenyl-1,2,3,4-tetrahydro-chromeno[3,4...) Show SMILES COc1ccc2c3CCN(Cc3c(=O)oc2c1)c1ccccc1 Show InChI InChI=1S/C19H17NO3/c1-22-14-7-8-16-15-9-10-20(13-5-3-2-4-6-13)12-17(15)19(21)23-18(16)11-14/h2-8,11H,9-10,12H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars		0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype (Mus musculus (Mouse))	BDBM50101832 ((E)-7-{(1R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4-(1...) Show SMILES CCCC1(CCC1)[C@@H](O)C\C=C\C1[C@H](O)CC(=O)[C@@H]1C\C=C\CCCC(O)=O Show InChI InChI=1S/C23H36O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h3,5,7,10,17-18,20-21,25-26H,2,4,6,8-9,11-16H2,1H3,(H,27,28)/b5-3+,10-7+/t17-,18?,20-,21+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.				Bioorg Med Chem Lett 11: 2025-8 (2001) BindingDB Entry DOI: 10.7270/Q2CV4H1T
					More data for this Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype (Mus musculus (Mouse))	BDBM50101823 (4-(2-{(1R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4-(1-...) Show SMILES CCCC1(CCC1)[C@@H](O)C\C=C\C1[C@H](O)CC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C25H34O5/c1-2-13-25(14-4-15-25)23(28)6-3-5-19-20(22(27)16-21(19)26)12-9-17-7-10-18(11-8-17)24(29)30/h3,5,7-8,10-11,19-21,23,26,28H,2,4,6,9,12-16H2,1H3,(H,29,30)/b5-3+/t19?,20-,21-,23+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.				Bioorg Med Chem Lett 11: 2025-8 (2001) BindingDB Entry DOI: 10.7270/Q2CV4H1T
					More data for this Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype (Mus musculus (Mouse))	BDBM50101827 ((Z)-7-{(1R,2R,3R)-2-[(E)-(S)-4-(1-Ethyl-cyclobutyl...) Show SMILES CCC1(CCC1)[C@@H](O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C22H34O5/c1-2-22(13-8-14-22)20(25)11-7-10-17-16(18(23)15-19(17)24)9-5-3-4-6-12-21(26)27/h3,5,7,10,16-17,19-20,24-25H,2,4,6,8-9,11-15H2,1H3,(H,26,27)/b5-3-,10-7+/t16-,17-,19-,20+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.				Bioorg Med Chem Lett 11: 2025-8 (2001) BindingDB Entry DOI: 10.7270/Q2CV4H1T
					More data for this Ligand-Target Pair
Prostacyclin receptor (Homo sapiens (Human))	BDBM50101832 ((E)-7-{(1R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4-(1...) Show SMILES CCCC1(CCC1)[C@@H](O)C\C=C\C1[C@H](O)CC(=O)[C@@H]1C\C=C\CCCC(O)=O Show InChI InChI=1S/C23H36O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h3,5,7,10,17-18,20-21,25-26H,2,4,6,8-9,11-16H2,1H3,(H,27,28)/b5-3+,10-7+/t17-,18?,20-,21+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Binding affinity towards human Prostanoid IP receptor in CHO cells.				Bioorg Med Chem Lett 11: 2025-8 (2001) BindingDB Entry DOI: 10.7270/Q2CV4H1T
					More data for this Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype (Mus musculus (Mouse))	BDBM50101825 ((Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4...) Show SMILES CCCC1(CCCCC1)[C@@H](O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C25H40O5/c1-2-15-25(16-8-5-9-17-25)23(28)13-10-12-20-19(21(26)18-22(20)27)11-6-3-4-7-14-24(29)30/h3,6,10,12,19-20,22-23,27-28H,2,4-5,7-9,11,13-18H2,1H3,(H,29,30)/b6-3-,12-10+/t19-,20-,22-,23+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.				Bioorg Med Chem Lett 11: 2025-8 (2001) BindingDB Entry DOI: 10.7270/Q2CV4H1T
					More data for this Ligand-Target Pair
Prostacyclin receptor (Homo sapiens (Human))	BDBM50101825 ((Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4...) Show SMILES CCCC1(CCCCC1)[C@@H](O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C25H40O5/c1-2-15-25(16-8-5-9-17-25)23(28)13-10-12-20-19(21(26)18-22(20)27)11-6-3-4-7-14-24(29)30/h3,6,10,12,19-20,22-23,27-28H,2,4-5,7-9,11,13-18H2,1H3,(H,29,30)/b6-3-,12-10+/t19-,20-,22-,23+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Binding affinity towards human Prostanoid IP receptor in CHO cells.				Bioorg Med Chem Lett 11: 2025-8 (2001) BindingDB Entry DOI: 10.7270/Q2CV4H1T
					More data for this Ligand-Target Pair
Prostacyclin receptor (Homo sapiens (Human))	BDBM50101823 (4-(2-{(1R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4-(1-...) Show SMILES CCCC1(CCC1)[C@@H](O)C\C=C\C1[C@H](O)CC(=O)[C@@H]1CCc1ccc(cc1)C(O)=O Show InChI InChI=1S/C25H34O5/c1-2-13-25(14-4-15-25)23(28)6-3-5-19-20(22(27)16-21(19)26)12-9-17-7-10-18(11-8-17)24(29)30/h3,5,7-8,10-11,19-21,23,26,28H,2,4,6,9,12-16H2,1H3,(H,29,30)/b5-3+/t19?,20-,21-,23+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Binding affinity towards human Prostanoid IP receptor in CHO cells.				Bioorg Med Chem Lett 11: 2025-8 (2001) BindingDB Entry DOI: 10.7270/Q2CV4H1T
					More data for this Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype (Mus musculus (Mouse))	BDBM50101826 ((Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4...) Show SMILES CC(C)CC1(CCC1)[C@@H](O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C24H38O5/c1-17(2)16-24(13-8-14-24)22(27)11-7-10-19-18(20(25)15-21(19)26)9-5-3-4-6-12-23(28)29/h3,5,7,10,17-19,21-22,26-27H,4,6,8-9,11-16H2,1-2H3,(H,28,29)/b5-3-,10-7+/t18-,19-,21-,22+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.				Bioorg Med Chem Lett 11: 2025-8 (2001) BindingDB Entry DOI: 10.7270/Q2CV4H1T
					More data for this Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype (Mus musculus (Mouse))	BDBM50101833 ((Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(E)-(S)-4-hydroxy-4...) Show SMILES CCCC1(CCCC1)[C@@H](O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O Show InChI InChI=1S/C24H38O5/c1-2-14-24(15-7-8-16-24)22(27)12-9-11-19-18(20(25)17-21(19)26)10-5-3-4-6-13-23(28)29/h3,5,9,11,18-19,21-22,26-27H,2,4,6-8,10,12-17H2,1H3,(H,28,29)/b5-3-,11-9+/t18-,19-,21-,22+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>0.000100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.				Bioorg Med Chem Lett 11: 2025-8 (2001) BindingDB Entry DOI: 10.7270/Q2CV4H1T
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM50281126 (1-(3-tert-Butyl-phenyl)-2,2,2-trifluoro-ethanone |...) Show SMILES CC(C)(C)c1cccc(c1)C(=O)C(F)(F)F Show InChI InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7H,1-3H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article	0.00370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica				Bioorg Med Chem Lett 3: 2619-2622 (1993) Article DOI: 10.1016/S0960-894X(01)80727-7 BindingDB Entry DOI: 10.7270/Q2VX0GF9
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM13925 ((3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl ...) Show SMILES [H][C@]1(C[C@]2([H])CCO[C@]2([H])C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r| Show InChI InChI=1S/C29H40N2O7S/c1-20(2)17-31(39(35,36)25-10-8-22(19-32)9-11-25)18-27(33)26(14-21-6-4-3-5-7-21)30-29(34)38-24-15-23-12-13-37-28(23)16-24/h3-11,20,23-24,26-28,32-33H,12-19H2,1-2H3,(H,30,34)/t23-,24+,26-,27+,28+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00450	-64.8	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 49: 5252-61 (2006) Article DOI: 10.1021/jm060561m BindingDB Entry DOI: 10.7270/Q23R0R41
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (GUINEA PIG)	BDBM50229232 (CHEMBL610527) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC=C2c1ccccc1)ccc3O |r,c:24,THB:10:9:17:4.5.6| Show InChI InChI=1S/C26H27NO3/c28-20-9-8-18-14-21-26(29)11-10-19(17-4-2-1-3-5-17)24-25(26,22(18)23(20)30-24)12-13-27(21)15-16-6-7-16/h1-5,8-10,16,21,24,28-29H,6-7,11-15H2/t21-,24+,25+,26-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Compound was evaluated for the binding affinity to Opioid receptor mu using [3H]DAMGO as radioligand in guinea pig brain membrane				J Med Chem 34: 1715-20 (1991) BindingDB Entry DOI: 10.7270/Q2T43TPG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7 (Rattus norvegicus (Rat))	BDBM50143314 ((+)-Epibatidine | (-)-epibatidine | (1R,2R,4S)-2-(...) Show SMILES Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10| Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-7 of rat cerebral cortex				J Med Chem 47: 4588-94 (2004) Article DOI: 10.1021/jm040078g BindingDB Entry DOI: 10.7270/Q2DZ092M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312552 (3'-(3-nitrophenyl)epibatidine | CHEMBL1096352) Show SMILES [O-][N+](=O)c1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22| Show InChI InChI=1S/C17H16ClN3O2/c18-17-15(10-2-1-3-13(6-10)21(22)23)7-11(9-19-17)14-8-12-4-5-16(14)20-12/h1-3,6-7,9,12,14,16,20H,4-5,8H2/t12-,14+,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM50281127 (2,2,2-Trifluoro-1-(3-isopropyl-phenyl)-ethanone | ...) Show SMILES CC(C)c1cccc(c1)C(=O)C(F)(F)F Show InChI InChI=1S/C11H11F3O/c1-7(2)8-4-3-5-9(6-8)10(15)11(12,13)14/h3-7H,1-2H3	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article	0.00850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Tested for the ability to inhibit Acetylcholinesterase (AChE) from Torpedo californica				Bioorg Med Chem Lett 3: 2619-2622 (1993) Article DOI: 10.1016/S0960-894X(01)80727-7 BindingDB Entry DOI: 10.7270/Q2VX0GF9
					More data for this Ligand-Target Pair
Isoform Alpha-4-2 of Neuronal acetylcholine receptor subunit alpha-4 (Alpha-4-2) (Rattus norvegicus (Rat))	BDBM184561 (US9150581, RTI-7527-(+/-)-102 | US9150581, RTI-752...) Show SMILES Fc1ncc(cc1-c1ccc(cc1)N(=O)=O)C1CC2CCC1N2 |THB:4:16:19.20:22| Show InChI InChI=1S/C17H16FN3O2/c18-17-15(10-1-4-13(5-2-10)21(22)23)7-11(9-19-17)14-8-12-3-6-16(14)20-12/h1-2,4-5,7,9,12,14,16,20H,3,6,8H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	US Patent	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RESEARCH TRIANGLE INSTITUTE; THE REGENTS OF THE UNIVERSITY OF MICHIGAN; VIRGINIA COMMONWEALTH UNIVERSITY US Patent					Assay Description The Ki values for the inhibition of [3H]epibatidine binding at the α4β2 nAChR in male rat cerebral cortex for compounds are listed in Table...				US Patent US9150581 (2015) BindingDB Entry DOI: 10.7270/Q2319TNR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4 (Rattus norvegicus (Rat))	BDBM86812 (CAS_45263784 | NSC_45263784 | rac-2-(6-fluoro-5-(4...) Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(cnc1F)C1CC2CCC1N2 |TLB:11:16:19.20:22| Show InChI InChI=1S/C17H16FN3O2/c18-17-15(10-1-4-13(5-2-10)21(22)23)7-11(9-19-17)14-8-12-3-6-16(14)20-12/h1-2,4-5,7,9,12,14,16,20H,3,6,8H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by PDSP Ki Database									Bioorg Med Chem 16: 746-54 (2008) Article DOI: 10.1016/j.bmc.2007.10.027 BindingDB Entry DOI: 10.7270/Q2H130KC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312557 (3'-(3-Dimethylaminophenyl)epibatidine | CHEMBL1084...) Show SMILES CN(C)c1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22| Show InChI InChI=1S/C19H22ClN3/c1-23(2)15-5-3-4-12(8-15)17-9-13(11-21-19(17)20)16-10-14-6-7-18(16)22-14/h3-5,8-9,11,14,16,18,22H,6-7,10H2,1-2H3/t14-,16+,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50229232 (CHEMBL610527) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC=C2c1ccccc1)ccc3O |r,c:24,THB:10:9:17:4.5.6| Show InChI InChI=1S/C26H27NO3/c28-20-9-8-18-14-21-26(29)11-10-19(17-4-2-1-3-5-17)24-25(26,22(18)23(20)30-24)12-13-27(21)15-16-6-7-16/h1-5,8-10,16,21,24,28-29H,6-7,11-15H2/t21-,24+,25+,26-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Compound was evaluated for the binding affinity to opioid receptor kappa using [3H]-EK as radioligand in guinea pig brain membrane				J Med Chem 34: 1715-20 (1991) BindingDB Entry DOI: 10.7270/Q2T43TPG
					More data for this Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type IV [15-340] (Homo sapiens (Human))	BDBM223209 (8-((6-Chloropyrimidin-4-yl)oxy)quinoline (Compound...) Show SMILES Clc1cc(Oc2cccc3cccnc23)ncn1 Show InChI InChI=1S/C13H8ClN3O/c14-11-7-12(17-8-16-11)18-10-5-1-3-9-4-2-6-15-13(9)10/h1-8H	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	0.0109	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
B.R. Ambedkar Bihar University					Assay Description The docking and scoring of ligands with CAMKIV protein was accomplished using ParDOCK module of Sanjeevini drug design suite, which is based on physi...				Chem Biol Drug Des 89: 741-754 (2017) Article DOI: 10.1111/cbdd.12898 BindingDB Entry DOI: 10.7270/Q28C9V30
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM476758 (US10870660, Compound III-024 | US11345716, Compoun...) Show SMILES CN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)C1=O |r,wU:15.16,wD:12.12,(12.04,-1.54,;11.27,-.21,;9.74,-.05,;9.42,1.46,;10.75,2.23,;10.75,3.77,;9.42,4.54,;8.09,3.77,;8.09,2.23,;6.75,1.46,;6.75,-.08,;5.42,2.23,;4.08,1.46,;2.75,2.23,;1.42,1.46,;1.42,-.08,;.08,-.85,;-1.25,-.08,;-2.58,-.85,;-2.47,-2.39,;-3.6,-3.43,;-5.12,-3.21,;-5.89,-4.54,;-7.43,-4.54,;-8.2,-3.21,;-9.74,-3.21,;-10.51,-1.87,;-12.05,-1.87,;-12.82,-.54,;-12.05,-3.41,;-13.38,-2.64,;-7.43,-1.87,;-5.89,-1.87,;-5.33,-.44,;-3.86,.02,;2.75,-.85,;4.08,-.08,;11.9,1.2,;13.38,1.6,)| Show InChI InChI=1S/C30H38F2N4O3/c1-30(31,32)19-39-27-11-8-21-13-16-36(17-14-26(21)34-27)15-12-20-6-9-22(10-7-20)33-28(37)23-4-3-5-24-25(23)18-35(2)29(24)38/h3-5,8,11,20,22H,6-7,9-10,12-19H2,1-2H3,(H,33,37)/t20-,22-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SHIONOGI & CO., LTD. US Patent					Assay Description 225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...				US Patent US10870660 (2020) BindingDB Entry DOI: 10.7270/Q2M61PBD
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312547 (3'-(3-Fluorophenyl)epibatidine | CHEMBL1097692) Show SMILES Fc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20| Show InChI InChI=1S/C17H16ClFN2/c18-17-15(10-2-1-3-12(19)6-10)7-11(9-20-17)14-8-13-4-5-16(14)21-13/h1-3,6-7,9,13-14,16,21H,4-5,8H2/t13-,14+,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype (Mus musculus (Mouse))	BDBM50366138 (CHEMBL1957437) Show SMILES O[C@@H](Cc1cccc(c1)-c1ccc2ccccc2c1)\C=C\[C@H]1CCC(=O)N1CCSc1nc(cs1)C(O)=O |r| Show InChI InChI=1S/C30H28N2O4S2/c33-26(17-20-4-3-7-22(16-20)24-9-8-21-5-1-2-6-23(21)18-24)12-10-25-11-13-28(34)32(25)14-15-37-30-31-27(19-38-30)29(35)36/h1-10,12,16,18-19,25-26,33H,11,13-15,17H2,(H,35,36)/b12-10+/t25-,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting				Bioorg Med Chem 20: 2235-51 (2012) Article DOI: 10.1016/j.bmc.2012.02.018 BindingDB Entry DOI: 10.7270/Q2542P2G
					More data for this Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype (Mus musculus (Mouse))	BDBM50366138 (CHEMBL1957437) Show SMILES O[C@@H](Cc1cccc(c1)-c1ccc2ccccc2c1)\C=C\[C@H]1CCC(=O)N1CCSc1nc(cs1)C(O)=O |r| Show InChI InChI=1S/C30H28N2O4S2/c33-26(17-20-4-3-7-22(16-20)24-9-8-21-5-1-2-6-23(21)18-24)12-10-25-11-13-28(34)32(25)14-15-37-30-31-27(19-38-30)29(35)36/h1-10,12,16,18-19,25-26,33H,11,13-15,17H2,(H,35,36)/b12-10+/t25-,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Minase Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]PGE2 from mouse EP4 receptor expressed in CHO cells after 60 mins by scintillation counting				Bioorg Med Chem 20: 3502-22 (2012) Article DOI: 10.1016/j.bmc.2012.04.008 BindingDB Entry DOI: 10.7270/Q2D50P0B
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312549 (3'-(3-Chlorophenyl)epibatidine | CHEMBL1098031) Show SMILES Clc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20| Show InChI InChI=1S/C17H16Cl2N2/c18-12-3-1-2-10(6-12)15-7-11(9-20-17(15)19)14-8-13-4-5-16(14)21-13/h1-3,6-7,9,13-14,16,21H,4-5,8H2/t13-,14+,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM82552 (CAS_111555-58-9 | NTB | naltrindolebenzofuran) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1oc2ccccc2c1C[C@@]35O |r| Show InChI InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Compound was evaluated for the binding affinity to opioid receptor delta using [3H]DADLE as radioligand in guinea pig brain membrane				J Med Chem 34: 1715-20 (1991) BindingDB Entry DOI: 10.7270/Q2T43TPG
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599,Q508K,L534I,L564I,C568A,C596A] (Human immunodeficiency virus type 1)	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0140	-62.0	n/a	n/a	n/a	n/a	n/a	6.4	25
Purdue University					Assay Description The Ki values were determined by substrate cleavage assay using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2. A standar...				J Med Chem 49: 5252-61 (2006) Article DOI: 10.1021/jm060561m BindingDB Entry DOI: 10.7270/Q23R0R41
					More data for this Ligand-Target Pair				3D Structure (crystal)
D(3) dopamine receptor (Homo sapiens (Human))	BDBM476918 (US10870660, Compound II-057) Show SMILES Cn1cc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1 |r,wU:16.18,wD:13.14,(12.43,-1.54,;11.66,-.21,;10.13,-.05,;9.81,1.46,;8.48,2.23,;8.48,3.77,;9.81,4.54,;11.14,3.77,;11.14,2.23,;12.29,1.2,;7.14,1.46,;7.14,-.08,;5.81,2.23,;4.47,1.46,;3.14,2.23,;1.81,1.46,;1.81,-.08,;.47,-.85,;-.86,-.08,;-2.19,-.85,;-2.08,-2.39,;-3.21,-3.43,;-4.73,-3.21,;-5.5,-4.54,;-7.04,-4.54,;-7.81,-3.21,;-9.35,-3.21,;-10.12,-1.87,;-11.66,-1.87,;-12.43,-.54,;-12.43,-3.21,;-7.04,-1.87,;-5.5,-1.87,;-4.94,-.44,;-3.47,.02,;3.14,-.85,;4.47,-.08,)| Show InChI InChI=1S/C28H35F2N5O2/c1-34-17-23-22(3-2-4-25(23)33-34)28(36)31-21-8-5-19(6-9-21)11-14-35-15-12-20-7-10-27(37-18-26(29)30)32-24(20)13-16-35/h2-4,7,10,17,19,21,26H,5-6,8-9,11-16,18H2,1H3,(H,31,36)/t19-,21-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SHIONOGI & CO., LTD. US Patent					Assay Description 225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...				US Patent US10870660 (2020) BindingDB Entry DOI: 10.7270/Q2M61PBD
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312551 (3'-(4-Nitrophenyl)epibatidine | CHEMBL1098033) Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:11:16:19.20:22| Show InChI InChI=1S/C17H16ClN3O2/c18-17-15(10-1-4-13(5-2-10)21(22)23)7-11(9-19-17)14-8-12-3-6-16(14)20-12/h1-2,4-5,7,9,12,14,16,20H,3,6,8H2/t12-,14+,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312550 (3'-(3-Bromophenyl)epibatidine | CHEMBL1098032) Show SMILES Clc1ncc(cc1-c1cccc(Br)c1)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:4:14:17.18:20| Show InChI InChI=1S/C17H16BrClN2/c18-12-3-1-2-10(6-12)15-7-11(9-20-17(15)19)14-8-13-4-5-16(14)21-13/h1-3,6-7,9,13-14,16,21H,4-5,8H2/t13-,14+,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens)	BDBM593894 (US11578084, Compound I'-42) Show SMILES Cn1ncc(CC(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)n1 |r,wU:12.12,wD:9.8,(13.38,2.02,;11.84,2.02,;11.03,.71,;9.54,1.08,;9.42,2.61,;8.09,3.38,;6.75,2.61,;6.75,1.07,;5.42,3.38,;4.09,2.61,;2.75,3.38,;1.42,2.61,;1.42,1.07,;.09,.3,;-1.25,1.07,;-2.58,.3,;-2.47,-1.23,;-3.6,-2.28,;-5.12,-2.05,;-5.89,-3.38,;-7.43,-3.38,;-8.2,-2.05,;-9.74,-2.05,;-10.51,-.72,;-12.05,-.72,;-12.82,.62,;-12.05,-2.26,;-13.38,-1.49,;-7.43,-.72,;-5.89,-.72,;-5.33,.72,;-3.85,1.17,;2.75,.3,;4.09,1.07,;10.85,3.2,)| Show InChI	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Buffer solution: 50 mM Tris-HCl (35409-45, Nacalai Tesque) (pH 7.4) containing 120 mM NaCl (31320-05, Nacalai Tesque), 1 mM MgCl.6HO (20909-55, Nacal...				Citation and Details BindingDB Entry DOI: 10.7270/Q2CF9V1Q
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312554 (3'-(3-Aminophenyl)epibatidine | CHEMBL1076992) Show SMILES Nc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20| Show InChI InChI=1S/C17H18ClN3/c18-17-15(10-2-1-3-12(19)6-10)7-11(9-20-17)14-8-13-4-5-16(14)21-13/h1-3,6-7,9,13-14,16,21H,4-5,8,19H2/t13-,14+,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312546 ((1R,2R,4S)-2-(6-chloro-5-(4-fluorophenyl)pyridin-3...) Show SMILES Fc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:9:14:17.18:20| Show InChI InChI=1S/C17H16ClFN2/c18-17-15(10-1-3-12(19)4-2-10)7-11(9-20-17)14-8-13-5-6-16(14)21-13/h1-4,7,9,13-14,16,21H,5-6,8H2/t13-,14+,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50143314 ((+)-Epibatidine | (-)-epibatidine | (1R,2R,4S)-2-(...) Show SMILES Clc1ccc(cn1)[C@H]1C[C@@H]2CC[C@H]1N2 |THB:4:7:13:11.10| Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex				J Med Chem 44: 2229-37 (2001) BindingDB Entry DOI: 10.7270/Q2BV7HVD
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM50451343 (CHEMBL477154) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)Cc1c2n(C)c2ccccc12)ccc3O |THB:10:9:17:5.6.4| Show InChI InChI=1S/C27H28N2O3/c1-28-19-5-3-2-4-17(19)18-13-27(31)21-12-16-8-9-20(30)24-22(16)26(27,25(32-24)23(18)28)10-11-29(21)14-15-6-7-15/h2-5,8-9,15,21,25,30-31H,6-7,10-14H2,1H3/t21-,25+,26+,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Minnesota Curated by ChEMBL					Assay Description Compound was evaluated for the binding affinity to opioid receptor delta using [3H]DADLE as radioligand in guinea pig brain membrane				J Med Chem 34: 1715-20 (1991) BindingDB Entry DOI: 10.7270/Q2T43TPG
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312556 ((1R,2R,4S)-2-(6-chloro-5-(3-methoxyphenyl)pyridin-...) Show SMILES COc1cccc(c1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:10:15:18.19:21| Show InChI InChI=1S/C18H19ClN2O/c1-22-14-4-2-3-11(7-14)16-8-12(10-20-18(16)19)15-9-13-5-6-17(15)21-13/h2-4,7-8,10,13,15,17,21H,5-6,9H2,1H3/t13-,15+,17+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50325534 (CHEMBL267495 | nalfurafine) Show SMILES CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccoc1 Show InChI InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128527 BindingDB Entry DOI: 10.7270/Q2HT2TDM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50100717 (2-(pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | 2-P...) Show SMILES C1CC2NC1CC2c1cccnc1 |THB:7:6:3:1.0| Show InChI InChI=1S/C11H14N2/c1-2-8(7-12-5-1)10-6-9-3-4-11(10)13-9/h1-2,5,7,9-11,13H,3-4,6H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex				J Med Chem 44: 2229-37 (2001) BindingDB Entry DOI: 10.7270/Q2BV7HVD
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4 (Rattus norvegicus (Rat))	BDBM50100717 (2-(pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane | 2-P...) Show SMILES C1CC2NC1CC2c1cccnc1 |THB:7:6:3:1.0| Show InChI InChI=1S/C11H14N2/c1-2-8(7-12-5-1)10-6-9-3-4-11(10)13-9/h1-2,5,7,9-11,13H,3-4,6H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by PDSP Ki Database									Bioorg Med Chem 16: 746-54 (2008) Article DOI: 10.1016/j.bmc.2007.10.027 BindingDB Entry DOI: 10.7270/Q2H130KC
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50162061 (2-(5-Ethynyl-pyridin-3-yl)-7-aza-bicyclo[2.2.1]hep...) Show SMILES C#Cc1cncc(c1)C1CC2CCC1N2 |THB:6:8:14:12.11| Show InChI InChI=1S/C13H14N2/c1-2-9-5-10(8-14-7-9)12-6-11-3-4-13(12)15-11/h1,5,7-8,11-13,15H,3-4,6H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat cerebral cortex				J Med Chem 48: 1221-8 (2005) Article DOI: 10.1021/jm040160b BindingDB Entry DOI: 10.7270/Q26W9BV6
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (RAT)	BDBM50021919 (CHEMBL3298595) Show SMILES [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ccsc1-c1ccccc1 Show InChI InChI=1S/C19H22N2O2S.HI/c1-21-11-8-19(9-12-21,10-13-21)23-18(22)20-16-7-14-24-17(16)15-5-3-2-4-6-15;/h2-7,14H,8-13H2,1H3;1H	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc Curated by ChEMBL					Assay Description Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M3 receptor in submandibular gland				Bioorg Med Chem 22: 3478-87 (2014) Article DOI: 10.1016/j.bmc.2014.04.031 BindingDB Entry DOI: 10.7270/Q2XS5X00
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (RAT)	BDBM50021919 (CHEMBL3298595) Show SMILES [I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc1ccsc1-c1ccccc1 Show InChI InChI=1S/C19H22N2O2S.HI/c1-21-11-8-19(9-12-21,10-13-21)23-18(22)20-16-7-14-24-17(16)15-5-3-2-4-6-15;/h2-7,14H,8-13H2,1H3;1H	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc Curated by ChEMBL					Assay Description Displacement of [3H]-NMS from Sprague-Dawley rat muscarinic M1 receptor in cortex membrane				Bioorg Med Chem 22: 3478-87 (2014) Article DOI: 10.1016/j.bmc.2014.04.031 BindingDB Entry DOI: 10.7270/Q2XS5X00
					More data for this Ligand-Target Pair
Isoform Alpha-4-2 of Neuronal acetylcholine receptor subunit alpha-4 (Alpha-4-2) (Rattus norvegicus (Rat))	BDBM184561 (US9150581, RTI-7527-(+/-)-102 | US9150581, RTI-752...) Show SMILES Fc1ncc(cc1-c1ccc(cc1)N(=O)=O)C1CC2CCC1N2 |THB:4:16:19.20:22| Show InChI InChI=1S/C17H16FN3O2/c18-17-15(10-1-4-13(5-2-10)21(22)23)7-11(9-19-17)14-8-12-3-6-16(14)20-12/h1-2,4-5,7,9,12,14,16,20H,3,6,8H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	US Patent	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RESEARCH TRIANGLE INSTITUTE; THE REGENTS OF THE UNIVERSITY OF MICHIGAN; VIRGINIA COMMONWEALTH UNIVERSITY US Patent					Assay Description The Ki values for the inhibition of [3H]epibatidine binding at the α4β2 nAChR in male rat cerebral cortex for compounds are listed in Table...				US Patent US9150581 (2015) BindingDB Entry DOI: 10.7270/Q2319TNR
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312545 ((1R,2R,4S)-2-(6-chloro-5-phenylpyridin-3-yl)-7-aza...) Show SMILES Clc1ncc(cc1-c1ccccc1)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:4:13:16.17:19| Show InChI InChI=1S/C17H17ClN2/c18-17-15(11-4-2-1-3-5-11)8-12(10-19-17)14-9-13-6-7-16(14)20-13/h1-5,8,10,13-14,16,20H,6-7,9H2/t13-,14+,16+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Isoform Alpha-4-2 of Neuronal acetylcholine receptor subunit alpha-4 (Alpha-4-2) (Rattus norvegicus (Rat))	BDBM184561 (US9150581, RTI-7527-(+/-)-102 | US9150581, RTI-752...) Show SMILES Fc1ncc(cc1-c1ccc(cc1)N(=O)=O)C1CC2CCC1N2 |THB:4:16:19.20:22| Show InChI InChI=1S/C17H16FN3O2/c18-17-15(10-1-4-13(5-2-10)21(22)23)7-11(9-19-17)14-8-12-3-6-16(14)20-12/h1-2,4-5,7,9,12,14,16,20H,3,6,8H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	US Patent	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RESEARCH TRIANGLE INSTITUTE; THE REGENTS OF THE UNIVERSITY OF MICHIGAN; VIRGINIA COMMONWEALTH UNIVERSITY US Patent					Assay Description The Ki values for the inhibition of [3H]epibatidine binding at the α4β2 nAChR in male rat cerebral cortex for compounds are listed in Table...				US Patent US9150581 (2015) BindingDB Entry DOI: 10.7270/Q2319TNR
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM476915 (US10870660, Compound II-047) Show SMILES CN1Cc2c(cccc2C(=O)N[C@H]2CC[C@H](CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)C1=O |r,wU:15.16,wD:12.12,(11.97,-.99,;11.2,.35,;9.67,.51,;9.35,2.02,;10.68,2.79,;10.68,4.33,;9.35,5.1,;8.02,4.33,;8.02,2.79,;6.68,2.02,;6.68,.48,;5.35,2.79,;4.02,2.02,;2.68,2.79,;1.35,2.02,;1.35,.48,;.01,-.29,;-1.32,.48,;-2.65,-.29,;-3.86,.67,;-5.36,.32,;-6.03,-1.06,;-7.55,-1.27,;-7.83,-2.79,;-9.16,-3.56,;-10.49,-2.79,;-11.83,-3.56,;-11.83,-5.1,;-13.16,-4.33,;-13.16,-2.79,;-6.47,-3.52,;-5.36,-2.45,;-3.86,-2.79,;-2.65,-1.83,;2.68,-.29,;4.02,.48,;11.83,1.76,;13.16,2.53,)| Show InChI InChI=1S/C27H33F3N4O3S/c1-33-15-21-19(3-2-4-20(21)25(33)36)24(35)31-18-7-5-17(6-8-18)9-12-34-13-10-22-23(11-14-34)38-26(32-22)37-16-27(28,29)30/h2-4,17-18H,5-16H2,1H3,(H,31,35)/t17-,18-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SHIONOGI & CO., LTD. US Patent					Assay Description 225 nL of the solutions of the non-specific ligand or the compounds of the present invention at each concentration (in case of vehicle, final concent...				US Patent US10870660 (2020) BindingDB Entry DOI: 10.7270/Q2M61PBD
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50351401 (CHEMBL1819091) Show SMILES CC[C@@]1(N)CCCN(C1)c1cc2n(C)c(=O)n(C)c(=O)c2n1Cc1cc(F)ccc1C#N |r| Show InChI InChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dainippon Sumitomo Pharma Co. Ltd Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis				Bioorg Med Chem 19: 5490-9 (2011) Article DOI: 10.1016/j.bmc.2011.07.042 BindingDB Entry DOI: 10.7270/Q2T72HT6
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50312555 (3'-(4-Methoxylphenyl)epibatidine | CHEMBL1085916) Show SMILES COc1ccc(cc1)-c1cc(cnc1Cl)[C@H]1C[C@@H]2CC[C@H]1N2 |r,THB:10:15:18.19:21| Show InChI InChI=1S/C18H19ClN2O/c1-22-14-5-2-11(3-6-14)16-8-12(10-20-18(16)19)15-9-13-4-7-17(15)21-13/h2-3,5-6,8,10,13,15,17,21H,4,7,9H2,1H3/t13-,15+,17+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cerebral cortex after 4 hrs by scintillation counting				J Nat Prod 73: 306-12 (2010) Article DOI: 10.1021/np9006124 BindingDB Entry DOI: 10.7270/Q2TQ61PZ
					More data for this Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4/beta-2 (Rattus norvegicus (Rat))	BDBM50100715 (2-(6-Bromo-pyridin-3-yl)-7-aza-bicyclo[2.2.1]hepta...) Show SMILES Brc1ccc(cn1)C1CC2CCC1N2 |THB:4:7:13:11.10| Show InChI InChI=1S/C11H13BrN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Research Triangle Institute Curated by ChEMBL					Assay Description Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex				J Med Chem 44: 2229-37 (2001) BindingDB Entry DOI: 10.7270/Q2BV7HVD
					More data for this Ligand-Target Pair

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