Compile Data Set for Download or QSAR

Found 7674 hits with Last Name = 'novellino' and Initial = 'e'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Acetylcholinesterase (Homo sapiens (Human))	BDBM50271367 (CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...) Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50271367 (CHEMBL489454 | N-Methyl-N-(1,2,3,4-tetrahydroacrid...) Show SMILES CN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H43N5/c1-39(24-12-22-36-34-27-15-4-8-19-31(27)38-32-20-9-5-16-28(32)34)23-11-10-21-35-33-25-13-2-6-17-29(25)37-30-18-7-3-14-26(30)33/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,35,37)(H,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia 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
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE				J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM50271556 (CHEMBL525622 | N,N,N-trimethyl-3-(2,2,2-trifluoroa...) Show SMILES C[N+](C)(C)c1cccc(c1)C(=O)C(F)(F)F Show InChI InChI=1S/C11H13F3NO/c1-15(2,3)9-6-4-5-8(7-9)10(16)11(12,13)14/h4-7H,1-3H3/q+1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of Torpedo californica AChE				J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50369748 (CHEMBL208599) Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7| Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/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	0.0260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibitory activity against human AChE				J Med Chem 46: 1-4 (2002) Article DOI: 10.1021/jm0255668 BindingDB Entry DOI: 10.7270/Q2GF0V7X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM10597 ((1S)-7-chloro-15-ethyl-10-azatetracyclo[11.3.1.0^{...) Show SMILES CCC1=CC2CC(C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:11:9:5:3.2.7,19:8:5:3.2.7| Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.0260	-60.4	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description The cholinesterase assays were performed using colorimetric method reported by E llman. Inhibition of enzyme activity was measured over a substrate c...				J Med Chem 49: 3421-5 (2006) Article DOI: 10.1021/jm060257t BindingDB Entry DOI: 10.7270/Q2WW7FWB
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50370598 (CHEMBL1651379) Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1 |r| Show InChI InChI=1S/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0530	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Cholinesterase (Homo sapiens (Human))	BDBM50005193 (CHEMBL3099496) Show SMILES [O-][N+](=O)c1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 Show InChI InChI=1S/C34H41N5O2/c40-39(41)31-21-13-17-27-33(26-16-7-10-20-30(26)38-34(27)31)36-23-12-4-2-1-3-11-22-35-32-24-14-5-8-18-28(24)37-29-19-9-6-15-25(29)32/h5,8,13-14,17-18,21H,1-4,6-7,9-12,15-16,19-20,22-23H2,(H,35,37)(H,36,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human butyrylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Acetylcholinesterase (Bos taurus (bovine))	BDBM8965 (CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...) Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of fetal Bovine serum AChE				J Med Chem 46: 1-4 (2002) Article DOI: 10.1021/jm0255668 BindingDB Entry DOI: 10.7270/Q2GF0V7X
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM8965 (CHEMBL338755 | Tacrine Dimer 4a | methylbis[3-(1,2...) Show SMILES CN(CCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C33H41N5/c1-38(22-10-20-34-32-24-12-2-6-16-28(24)36-29-17-7-3-13-25(29)32)23-11-21-35-33-26-14-4-8-18-30(26)37-31-19-9-5-15-27(31)33/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,34,36)(H,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0600	-58.3	n/a	n/a	n/a	n/a	n/a	8.0	25
Universita di Siena					Assay Description Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...				J Med Chem 48: 1919-29 (2005) Article DOI: 10.1021/jm049510k BindingDB Entry DOI: 10.7270/Q27P8WMJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM50149201 (3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYD...) Show SMILES Nc1ccc2c(c1)c(-c1ccccc1)n(CCCCCCc1cnnn1CCNc1c3CCCCc3nc3ccccc13)c1cc(=[NH2+])ccc21 Show InChI InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	0.0770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of Torpedo californica AChE				J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50271469 (CHEMBL507174 | N-Allyl-N-(1,2,3,4-tetrahydroacridi...) Show SMILES C=CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C36H45N5/c1-2-24-41(26-13-23-38-36-29-16-5-9-20-33(29)40-34-21-10-6-17-30(34)36)25-12-11-22-37-35-27-14-3-7-18-31(27)39-32-19-8-4-15-28(32)35/h2-3,5,7,9,14,16,18,20H,1,4,6,8,10-13,15,17,19,21-26H2,(H,37,39)(H,38,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0850	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE				J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50001107 (2-(3,4-Dichloro-phenyl)-1-(5-hydroxy-1-pyrrolidin-...) Show SMILES Oc1cccc2C(CN3CCCC3)N(CCc12)C(=O)Cc1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C22H24Cl2N2O2/c23-18-7-6-15(12-19(18)24)13-22(28)26-11-8-17-16(4-3-5-21(17)27)20(26)14-25-9-1-2-10-25/h3-7,12,20,27H,1-2,8-11,13-14H2	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Napoli"Federico II" Curated by ChEMBL					Assay Description Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 in guinea pig brain homogenates				J Med Chem 43: 2124-34 (2000) BindingDB Entry DOI: 10.7270/Q23N242D
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50265775 (CHEMBL462508 | N-[4-[4-(2,3-Dichlorophenyl)piperaz...) Show SMILES Clc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4cn3)CC2)c1Cl Show InChI InChI=1S/C24H26Cl2N4O/c25-20-8-5-9-22(23(20)26)30-14-12-29(13-15-30)11-4-3-10-27-24(31)21-16-18-6-1-2-7-19(18)17-28-21/h1-2,5-9,16-17H,3-4,10-15H2,(H,27,31)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0990	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Displacement of [3H]7OH-DPAT from dopamine D3 receptor (unknown origin) expressed in Sf9 cells by scintillation spectrometry				J Med Chem 52: 151-69 (2009) Article DOI: 10.1021/jm800689g BindingDB Entry DOI: 10.7270/Q2J67GSD
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50118528 (CHEMBL135514 | Ethyl-carbamic acid 5-phenyl-6-oxa-...) Show SMILES CCNC(=O)OC1=C(Oc2ccccc2-n2cccc12)c1ccccc1 |t:6| Show InChI InChI=1S/C21H18N2O3/c1-2-22-21(24)26-20-17-12-8-14-23(17)16-11-6-7-13-18(16)25-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,24)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Siena Curated by ChEMBL					Assay Description Inhibition of [3H]-Ro-5-4864 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)				J Med Chem 45: 4276-81 (2002) BindingDB Entry DOI: 10.7270/Q20Z72MT
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50265375 (CHEMBL496531 | N-[4-[4-(2,3-Dichlorophenyl)piperaz...) Show SMILES Clc1cccc(N2CCN(CCCCN3CCn4c(cc5ccccc45)C3=O)CC2)c1Cl Show InChI InChI=1S/C25H28Cl2N4O/c26-20-7-5-9-22(24(20)27)29-14-12-28(13-15-29)10-3-4-11-30-16-17-31-21-8-2-1-6-19(21)18-23(31)25(30)32/h1-2,5-9,18H,3-4,10-17H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.105	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Displacement of [3H]7OH-DPAT from dopamine D3 receptor (unknown origin) expressed in Sf9 cells by scintillation spectrometry				J Med Chem 52: 151-69 (2009) Article DOI: 10.1021/jm800689g BindingDB Entry DOI: 10.7270/Q2J67GSD
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM8977 (CHEMBL175949 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...) Show SMILES CC(=O)N(CCCCSc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H42N4OS/c1-25(40)39(23-12-21-36-34-26-13-2-6-17-30(26)37-31-18-7-3-14-27(31)34)22-10-11-24-41-35-28-15-4-8-19-32(28)38-33-20-9-5-16-29(33)35/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,37)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita di Siena					Assay Description Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...				J Med Chem 48: 1919-29 (2005) Article DOI: 10.1021/jm049510k BindingDB Entry DOI: 10.7270/Q27P8WMJ
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50118528 (CHEMBL135514 | Ethyl-carbamic acid 5-phenyl-6-oxa-...) Show SMILES CCNC(=O)OC1=C(Oc2ccccc2-n2cccc12)c1ccccc1 |t:6| Show InChI InChI=1S/C21H18N2O3/c1-2-22-21(24)26-20-17-12-8-14-23(17)16-11-6-7-13-18(16)25-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,24)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Siena Curated by ChEMBL					Assay Description Inhibition of [3H]-PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%				J Med Chem 45: 4276-81 (2002) BindingDB Entry DOI: 10.7270/Q20Z72MT
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50271470 (CHEMBL499224 | N-(2-Hydroxyethyl)-N-(1,2,3,4-tetra...) Show SMILES OCCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H45N5O/c41-25-24-40(23-11-21-37-35-28-14-3-7-18-32(28)39-33-19-8-4-15-29(33)35)22-10-9-20-36-34-26-12-1-5-16-30(26)38-31-17-6-2-13-27(31)34/h1,3,5,7,12,14,16,18,41H,2,4,6,8-11,13,15,17,19-25H2,(H,36,38)(H,37,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.119	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE				J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50177895 (CHEMBL200456 | fluoromethyl 1-(2-phenylethyl)-4-(N...) Show SMILES CCC(=O)N(c1ccccc1)C1(CCN(CCc2ccccc2)CC1)C(=O)OCF Show InChI InChI=1S/C24H29FN2O3/c1-2-22(28)27(21-11-7-4-8-12-21)24(23(29)30-19-25)14-17-26(18-15-24)16-13-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universität München Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from recombinant human mu opioid receptor				J Med Chem 48: 7720-32 (2005) Article DOI: 10.1021/jm0507274 BindingDB Entry DOI: 10.7270/Q2G44PVB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50177898 (2-Fluoro-N-[4-methoxymethyl-1-(2-thiophen-2-yl-eth...) Show SMILES COCC1(CCN(CCc2cccs2)CC1)N(C(=O)C(C)F)c1ccccc1 Show InChI InChI=1S/C22H29FN2O2S/c1-18(23)21(26)25(19-7-4-3-5-8-19)22(17-27-2)11-14-24(15-12-22)13-10-20-9-6-16-28-20/h3-9,16,18H,10-15,17H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universität München Curated by ChEMBL					Assay Description Displacement of [3H]DAMGO from recombinant human mu opioid receptor				J Med Chem 48: 7720-32 (2005) Article DOI: 10.1021/jm0507274 BindingDB Entry DOI: 10.7270/Q2G44PVB
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50171394 (2-Decyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | CH...) Show SMILES CCCCCCCCCCn1cc2c(N)ncnc2n1 Show InChI InChI=1S/C15H25N5/c1-2-3-4-5-6-7-8-9-10-20-11-13-14(16)17-12-18-15(13)19-20/h11-12H,2-10H2,1H3,(H2,16,17,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Inhibitory constant against bovine spleen Adenosine deaminase				J Med Chem 48: 5162-74 (2005) Article DOI: 10.1021/jm050136d BindingDB Entry DOI: 10.7270/Q2542PCH
					More data for this Ligand-Target Pair
Acetylcholinesterase (Tetronarce californica (Pacific electric ray) (Tor...)	BDBM50369748 (CHEMBL208599) Show SMILES CCC1=CC2C[C@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:2,TLB:19:8:5:3.2.7,THB:11:9:5:3.2.7| Show InChI InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of Torpedo californica AChE				J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50271471 (1,4-bis[3-(1,2,3,4-Tetrahydroacridin-9-yl)aminopro...) Show SMILES C(CNc1c2CCCCc2nc2ccccc12)CN1CCN(CCCNc2c3CCCCc3nc3ccccc23)CC1 Show InChI InChI=1S/C36H46N6/c1-5-15-31-27(11-1)35(28-12-2-6-16-32(28)39-31)37-19-9-21-41-23-25-42(26-24-41)22-10-20-38-36-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)36/h1,3,5,7,11,13,15,17H,2,4,6,8-10,12,14,16,18-26H2,(H,37,39)(H,38,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.136	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE				J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50265445 (3-[5-[4-(2,3-Dichlorophenyl)piperazin-1-yl]pentylo...) Show SMILES Clc1cccc(N2CCN(CCCCCOc3cc4ccccc4cn3)CC2)c1Cl Show InChI InChI=1S/C24H27Cl2N3O/c25-21-9-6-10-22(24(21)26)29-14-12-28(13-15-29)11-4-1-5-16-30-23-17-19-7-2-3-8-20(19)18-27-23/h2-3,6-10,17-18H,1,4-5,11-16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Displacement of [3H]7OH-DPAT from dopamine D3 receptor (unknown origin) expressed in Sf9 cells by scintillation spectrometry				J Med Chem 52: 151-69 (2009) Article DOI: 10.1021/jm800689g BindingDB Entry DOI: 10.7270/Q2J67GSD
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Homo sapiens (Human))	BDBM50001885 ((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...) Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12 Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Siena Curated by ChEMBL					Assay Description Binding affinity to 5HT2A receptor (unknown origin)				J Med Chem 57: 9578-97 (2014) Article DOI: 10.1021/jm501119j BindingDB Entry DOI: 10.7270/Q2571DM0
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 2A (Rattus norvegicus (rat))	BDBM50001885 ((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...) Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12 Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Displacement of [3H]ketanserin from 5HT2A receptor in CRL:CD(SD)BR-COBS rat cortex by scintillation spectrometry				J Med Chem 52: 151-69 (2009) Article DOI: 10.1021/jm800689g BindingDB Entry DOI: 10.7270/Q2J67GSD
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50253857 (CHEMBL460998 | N-butyl-2-(5-chloro-2-(4-chlorophen...) Show SMILES CCCCN(C)C(=O)C(=O)c1c([nH]c2ccc(Cl)cc12)-c1ccc(Cl)cc1 Show InChI InChI=1S/C21H20Cl2N2O2/c1-3-4-11-25(2)21(27)20(26)18-16-12-15(23)9-10-17(16)24-19(18)13-5-7-14(22)8-6-13/h5-10,12,24H,3-4,11H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane				J Med Chem 51: 5798-806 (2008) Article DOI: 10.1021/jm8003224 BindingDB Entry DOI: 10.7270/Q2GF0VD5
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50271468 (CHEMBL490060 | N-Ethyl-N-(1,2,3,4-tetrahydroacridi...) Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H45N5/c1-2-40(25-13-23-37-35-28-16-5-9-20-32(28)39-33-21-10-6-17-29(33)35)24-12-11-22-36-34-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)34/h3,5,7,9,14,16,18,20H,2,4,6,8,10-13,15,17,19,21-25H2,1H3,(H,36,38)(H,37,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.162	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE				J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50131925 (1H-Indole-2-carboxylic acid {4-[4-(2,4-dichloro-ph...) Show SMILES Clc1ccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c(Cl)c1 Show InChI InChI=1S/C23H26Cl2N4O/c24-18-7-8-22(19(25)16-18)29-13-11-28(12-14-29)10-4-3-9-26-23(30)21-15-17-5-1-2-6-20(17)27-21/h1-2,5-8,15-16,27H,3-4,9-14H2,(H,26,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Displacement of [3H]7OH-DPAT from dopamine D3 receptor (unknown origin) expressed in Sf9 cells by scintillation spectrometry				J Med Chem 52: 151-69 (2009) Article DOI: 10.1021/jm800689g BindingDB Entry DOI: 10.7270/Q2J67GSD
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50118537 (CHEMBL135391 | Ethyl-carbamic acid 7-chloro-5-phen...) Show SMILES CCNC(=O)OC1=C(Oc2c(Cl)cccc2-n2cccc12)c1ccccc1 |t:6| Show InChI InChI=1S/C21H17ClN2O3/c1-2-23-21(25)27-20-17-12-7-13-24(17)16-11-6-10-15(22)19(16)26-18(20)14-8-4-3-5-9-14/h3-13H,2H2,1H3,(H,23,25)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Siena Curated by ChEMBL					Assay Description Inhibition of [3H]-PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%				J Med Chem 45: 4276-81 (2002) BindingDB Entry DOI: 10.7270/Q20Z72MT
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50318267 (4-methoxy-N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]p...) Show SMILES COc1ccc(cc1)C(=O)Nc1nc(nc2nn(C)cc12)-c1ccccc1 Show InChI InChI=1S/C20H17N5O2/c1-25-12-16-18(23-20(26)14-8-10-15(27-2)11-9-14)21-17(22-19(16)24-25)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,21,22,23,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells				J Med Chem 53: 3954-63 (2010) Article DOI: 10.1021/jm901785w BindingDB Entry DOI: 10.7270/Q2N017HH
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50131925 (1H-Indole-2-carboxylic acid {4-[4-(2,4-dichloro-ph...) Show SMILES Clc1ccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c(Cl)c1 Show InChI InChI=1S/C23H26Cl2N4O/c24-18-7-8-22(19(25)16-18)29-13-11-28(12-14-29)10-4-3-9-26-23(30)21-15-17-5-1-2-6-20(17)27-21/h1-2,5-8,15-16,27H,3-4,9-14H2,(H,26,30)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-DPAT displacement.				J Med Chem 46: 3822-39 (2003) Article DOI: 10.1021/jm0211220 BindingDB Entry DOI: 10.7270/Q2H132RF
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Rattus norvegicus (Rat))	BDBM50131925 (1H-Indole-2-carboxylic acid {4-[4-(2,4-dichloro-ph...) Show SMILES Clc1ccc(N2CCN(CCCCNC(=O)c3cc4ccccc4[nH]3)CC2)c(Cl)c1 Show InChI InChI=1S/C23H26Cl2N4O/c24-18-7-8-22(19(25)16-18)29-13-11-28(12-14-29)10-4-3-9-26-23(30)21-15-17-5-1-2-6-20(17)27-21/h1-2,5-8,15-16,27H,3-4,9-14H2,(H,26,30)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Displacement of [3H]-7-OH-DPAT from rat brain membrane D3 receptor expressed in Sf9 cells incubated for 60 mins by liquid scintillation counting meth...				Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111674 BindingDB Entry DOI: 10.7270/Q2FR012J
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50253893 (2-(5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl)-N-me...) Show SMILES CCCCCN(C)C(=O)C(=O)c1c([nH]c2ccc(Cl)cc12)-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H22Cl2N2O2/c1-3-4-5-12-26(2)22(28)21(27)19-17-13-16(24)10-11-18(17)25-20(19)14-6-8-15(23)9-7-14/h6-11,13,25H,3-5,12H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane				J Med Chem 51: 5798-806 (2008) Article DOI: 10.1021/jm8003224 BindingDB Entry DOI: 10.7270/Q2GF0VD5
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50048691 (CHEMBL3315139) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples"Federico II" Curated by ChEMBL					Assay Description Displacement of [125I]urotensin-2 from human recombinant UT receptor expressed in CHO-K1 cells by scintillation counting method				J Med Chem 57: 5965-74 (2014) Article DOI: 10.1021/jm500218x BindingDB Entry DOI: 10.7270/Q2MC91NB
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50413761 (CHEMBL390094) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C52H68N10O12S2/c1-28(2)42(51(73)74)61-49(71)40-27-75-76-52(3,4)43(62-44(66)34(54)25-41(64)65)50(72)59-38(22-29-12-6-5-7-13-29)46(68)58-39(24-31-26-55-35-15-9-8-14-33(31)35)48(70)56-36(16-10-11-21-53)45(67)57-37(47(69)60-40)23-30-17-19-32(63)20-18-30/h5-9,12-15,17-20,26,28,34,36-40,42-43,55,63H,10-11,16,21-25,27,53-54H2,1-4H3,(H,56,70)(H,57,67)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,62,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40-,42-,43-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Salerno Curated by ChEMBL					Assay Description Binding affinity towards human Urotensin 2 receptor was determined				J Med Chem 47: 1652-61 (2004) Article DOI: 10.1021/jm0309912 BindingDB Entry DOI: 10.7270/Q26W9DS4
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50413761 (CHEMBL390094) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C52H68N10O12S2/c1-28(2)42(51(73)74)61-49(71)40-27-75-76-52(3,4)43(62-44(66)34(54)25-41(64)65)50(72)59-38(22-29-12-6-5-7-13-29)46(68)58-39(24-31-26-55-35-15-9-8-14-33(31)35)48(70)56-36(16-10-11-21-53)45(67)57-37(47(69)60-40)23-30-17-19-32(63)20-18-30/h5-9,12-15,17-20,26,28,34,36-40,42-43,55,63H,10-11,16,21-25,27,53-54H2,1-4H3,(H,56,70)(H,57,67)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,62,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40-,42-,43-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples Federico II Curated by ChEMBL					Assay Description Ability to displace radioligand [125I]Tyr-hU-II from human recombinant Urotensin 2 receptor in CHO-K1 cells				J Med Chem 45: 4391-4 (2002) Article DOI: 10.1021/jm025549i BindingDB Entry DOI: 10.7270/Q2FR00C5
					More data for this Ligand-Target Pair
D(3) dopamine receptor (Homo sapiens (Human))	BDBM50031465 (CHEMBL3358104) Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C24H27F3N4O/c25-24(26,27)19-7-5-8-20(17-19)31-14-12-30(13-15-31)11-4-3-10-28-23(32)22-16-18-6-1-2-9-21(18)29-22/h1-2,5-9,16-17,29H,3-4,10-15H2,(H,28,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Siena Curated by ChEMBL					Assay Description Binding affinity to dopamine D3 receptor (unknown origin)				J Med Chem 57: 9578-97 (2014) Article DOI: 10.1021/jm501119j BindingDB Entry DOI: 10.7270/Q2571DM0
					More data for this Ligand-Target Pair
Urotensin-2 receptor (Homo sapiens (Human))	BDBM50413761 (CHEMBL390094) Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C52H68N10O12S2/c1-28(2)42(51(73)74)61-49(71)40-27-75-76-52(3,4)43(62-44(66)34(54)25-41(64)65)50(72)59-38(22-29-12-6-5-7-13-29)46(68)58-39(24-31-26-55-35-15-9-8-14-33(31)35)48(70)56-36(16-10-11-21-53)45(67)57-37(47(69)60-40)23-30-17-19-32(63)20-18-30/h5-9,12-15,17-20,26,28,34,36-40,42-43,55,63H,10-11,16,21-25,27,53-54H2,1-4H3,(H,56,70)(H,57,67)(H,58,68)(H,59,72)(H,60,69)(H,61,71)(H,62,66)(H,64,65)(H,73,74)/t34-,36-,37-,38-,39-,40-,42-,43-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Naples Federico II Curated by ChEMBL					Assay Description Displacement of [125I]urotensin-2 from human UT2 receptor expressed in CHO-K1 cells by liquid scintillation counting				J Med Chem 52: 3927-40 (2009) Article DOI: 10.1021/jm900148c BindingDB Entry DOI: 10.7270/Q27W6DFT
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50118528 (CHEMBL135514 | Ethyl-carbamic acid 5-phenyl-6-oxa-...) Show SMILES CCNC(=O)OC1=C(Oc2ccccc2-n2cccc12)c1ccccc1 |t:6| Show InChI InChI=1S/C21H18N2O3/c1-2-22-21(24)26-20-17-12-8-14-23(17)16-11-6-7-13-18(16)25-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3,(H,22,24)	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Siena Curated by ChEMBL					Assay Description Inhibition of [3H]-PK11195 binding to mitochondrial rat testis Peripheral type benzodiazepine receptor (PBR)				J Med Chem 45: 4276-81 (2002) BindingDB Entry DOI: 10.7270/Q20Z72MT
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM198126 ((2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methyla...) Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	0.220	-55.1	n/a	n/a	n/a	n/a	n/a	7.4	25
Università di Napoli Federico II					Assay Description Aliquots of cell membranes (90 ug) were incubated at 25 °C for 180 min in 500 uL of binding buffer (50 mM Tris-HCl, 5 mM MgCl2, 1 mM EDTA, 2 un...				Chem Biol Drug Des 88: 724-729 (2016) Article DOI: 10.1111/cbdd.12801 BindingDB Entry DOI: 10.7270/Q25M64JG
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM21221 ((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita di Napoli					Assay Description The membranes prepared from CHO cells transfected with human adenosine A3 receptors were used in binding assays. Nonspecific binding was determined i...				J Med Chem 51: 1764-70 (2008) Article DOI: 10.1021/jm701159t BindingDB Entry DOI: 10.7270/Q2MP51JK
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM21221 ((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane				J Med Chem 55: 1490-9 (2012) Article DOI: 10.1021/jm201177b BindingDB Entry DOI: 10.7270/Q2CR5VCS
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM21221 ((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells				J Med Chem 50: 5676-84 (2007) Article DOI: 10.1021/jm0708376 BindingDB Entry DOI: 10.7270/Q2SJ1MFX
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM21221 ((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...) Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane after 90 mins				Eur J Med Chem 69: 331-7 (2013) Article DOI: 10.1016/j.ejmech.2013.09.001 BindingDB Entry DOI: 10.7270/Q28918TN
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50271325 (CHEMBL451277 | N-{4-[(1,2,3,4-Tetrahydroacridin-9-...) Show SMILES CC(=O)N(CCCCNc1c2CCCCc2nc2ccccc12)CCCNc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C35H43N5O/c1-25(41)40(24-12-22-37-35-28-15-4-8-19-32(28)39-33-20-9-5-16-29(33)35)23-11-10-21-36-34-26-13-2-6-17-30(26)38-31-18-7-3-14-27(31)34/h2,4,6,8,13,15,17,19H,3,5,7,9-12,14,16,18,20-24H2,1H3,(H,36,38)(H,37,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.223	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Inhibition of human recombinant AChE				J Med Chem 51: 3154-70 (2008) Article DOI: 10.1021/jm701253t BindingDB Entry DOI: 10.7270/Q22Z16D4
					More data for this Ligand-Target Pair
Carboxylic ester hydrolase (Equus caballus (Horse))	BDBM8975 (CHEMBL179192 | N-[3-(1,2,3,4-Tetrahydroacridin-9-y...) Show SMILES CC(=O)N(CCCNc1c2CCCCc2nc2ccccc12)CCCSc1c2CCCCc2nc2ccccc12 Show InChI InChI=1S/C34H40N4OS/c1-24(39)38(21-10-20-35-33-25-12-2-6-16-29(25)36-30-17-7-3-13-26(30)33)22-11-23-40-34-27-14-4-8-18-31(27)37-32-19-9-5-15-28(32)34/h2,4,6,8,12,14,16,18H,3,5,7,9-11,13,15,17,19-23H2,1H3,(H,35,36)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita di Siena					Assay Description Inhibition of enzyme activity was measured over a substrate concentration range of 0.01-30 mM and at least six inhibitor concentrations to determine ...				J Med Chem 48: 1919-29 (2005) Article DOI: 10.1021/jm049510k BindingDB Entry DOI: 10.7270/Q27P8WMJ
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50005192 (CHEMBL3099497) Show SMILES Nc1cccc2c(NCCCCCCCCNc3c4CCCCc4nc4ccccc34)c3CCCCc3nc12 Show InChI InChI=1S/C34H43N5/c35-28-18-13-17-27-33(26-16-7-10-21-31(26)39-34(27)28)37-23-12-4-2-1-3-11-22-36-32-24-14-5-8-19-29(24)38-30-20-9-6-15-25(30)32/h5,8,13-14,17-19H,1-4,6-7,9-12,15-16,20-23,35H2,(H,36,38)(H,37,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Siena Curated by ChEMBL					Assay Description Inhibition of human acetylcholine esterase				ACS Med Chem Lett 4: 1178-82 (2013) Article DOI: 10.1021/ml4002908 BindingDB Entry DOI: 10.7270/Q2TQ6318
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50253483 (CHEMBL492686 | N,N-dihexyl-2-(2-(4-nitrophenyl)-1H...) Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C28H35N3O4/c1-3-5-7-11-19-30(20-12-8-6-4-2)28(33)27(32)25-23-13-9-10-14-24(23)29-26(25)21-15-17-22(18-16-21)31(34)35/h9-10,13-18,29H,3-8,11-12,19-20H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane				J Med Chem 51: 5798-806 (2008) Article DOI: 10.1021/jm8003224 BindingDB Entry DOI: 10.7270/Q2GF0VD5
					More data for this Ligand-Target Pair
Translocator protein (Rattus norvegicus (rat))	BDBM50118539 (CHEMBL136036 | Diethyl-carbamic acid 5-thiophen-2-...) Show SMILES CCN(CC)C(=O)OC1=C(Oc2cccnc2-n2cccc12)c1cccs1 |t:8| Show InChI InChI=1S/C20H19N3O3S/c1-3-22(4-2)20(24)26-17-14-8-6-12-23(14)19-15(9-5-11-21-19)25-18(17)16-10-7-13-27-16/h5-13H,3-4H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universita' degli Studi di Siena Curated by ChEMBL					Assay Description Inhibition of [3H]-PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%				J Med Chem 45: 4276-81 (2002) BindingDB Entry DOI: 10.7270/Q20Z72MT
					More data for this Ligand-Target Pair

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