Compile Data Set for Download or QSAR

Found 1326 hits with Last Name = 'caldwell' and Initial = 'jp'   

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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202775 (8-(furan-2-yl)-3-(2-(4-(4-methoxyphenyl)piperazin-...) Show SMILES COc1ccc(cc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C23H25N9O2/c1-33-17-6-4-16(5-7-17)30-11-8-29(9-12-30)10-13-31-15-25-19-21(31)27-23(24)32-22(19)26-20(28-32)18-3-2-14-34-18/h2-7,14-15H,8-13H2,1H3,(H2,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242266 (US9416129, 44) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1noc(n1)C1CC1 |r| Show InChI InChI=1S/C20H20ClN5O3S2/c1-20(10-31(27,28)26(2)19(22)24-20)16-14(21)9-15(30-16)12-4-3-5-13(8-12)17-23-18(29-25-17)11-6-7-11/h3-5,8-9,11H,6-7,10H2,1-2H3,(H2,22,24)/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.240	-55.8	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242250 (US9416129, 28) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1 |r| Show InChI InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.280	-55.4	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50258880 (8-(dio-tolylmethyl)-3-phenyl-8-azabicyclo[3.2.1]oc...) Show SMILES Cc1ccccc1C(N1C2CCC1CC(O)(C2)c1ccccc1)c1ccccc1C |THB:15:14:8:10.11| Show InChI InChI=1S/C28H31NO/c1-20-10-6-8-14-25(20)27(26-15-9-7-11-21(26)2)29-23-16-17-24(29)19-28(30,18-23)22-12-4-3-5-13-22/h3-15,23-24,27,30H,16-19H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells				Bioorg Med Chem Lett 19: 2519-23 (2009) Article DOI: 10.1016/j.bmcl.2009.03.031 BindingDB Entry DOI: 10.7270/Q20V8CPS
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50204794 (8-(8-fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-...) Show SMILES Fc1cccc2CCCC(N3CCC4(CC3)N(CNC4=O)c3ccccc3)c12 |w:9.9| Show InChI InChI=1S/C23H26FN3O/c24-19-10-4-6-17-7-5-11-20(21(17)19)26-14-12-23(13-15-26)22(28)25-16-27(23)18-8-2-1-3-9-18/h1-4,6,8-10,20H,5,7,11-16H2,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane				Bioorg Med Chem Lett 17: 2281-4 (2007) Article DOI: 10.1016/j.bmcl.2007.01.069 BindingDB Entry DOI: 10.7270/Q2T43SRZ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202777 (3-(2-(4-(4-chloro-2-fluorophenyl)piperazin-1-yl)et...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(Cl)cc3F)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H21ClFN9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242231 (US9416129, 9) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cncc(c1)-c1ncco1 |r| Show InChI InChI=1S/C17H16ClN5O3S2/c1-17(9-28(24,25)23(2)16(19)22-17)14-12(18)6-13(27-14)10-5-11(8-20-7-10)15-21-3-4-26-15/h3-8H,9H2,1-2H3,(H2,19,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.310	-55.2	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242269 (US9416129, 47) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncon1 |r| Show InChI InChI=1S/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)21-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-26-22-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.340	-54.9	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242263 (US9416129, 41) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1noc(C)n1 |r| Show InChI InChI=1S/C18H18ClN5O3S2/c1-10-21-16(23-27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)22-18/h4-8H,9H2,1-3H3,(H2,20,22)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.350	-54.9	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242226 (US9416129, 4) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1cc[nH]n1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.350	-54.9	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202771 (8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)-2-(tri...) Show SMILES COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(nc43)-c3ccco3)CC2)c(c1)C(F)(F)F Show InChI InChI=1S/C26H28F3N9O3/c1-39-13-14-40-17-4-5-19(18(15-17)26(27,28)29)36-9-6-35(7-10-36)8-11-37-16-31-21-23(37)33-25(30)38-24(21)32-22(34-38)20-3-2-12-41-20/h2-5,12,15-16H,6-11,13-14H2,1H3,(H2,30,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26927 (3-[2-(butylamino)ethyl]-8-[(2,6-dichlorophenyl)met...) Show SMILES CCCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O Show InChI InChI=1S/C26H34Cl2N4O/c1-2-3-14-29-15-18-31-20-32(21-8-5-4-6-9-21)26(25(31)33)12-16-30(17-13-26)19-22-23(27)10-7-11-24(22)28/h4-11,29H,2-3,12-20H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26946 (8-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)...) Show SMILES CC(C)CCNCCN1CN(c2ccccc2)C2(CCN(CC2)C2CCC(C)(C)c3ccccc23)C1=O Show InChI InChI=1S/C32H46N4O/c1-25(2)15-19-33-20-23-35-24-36(26-10-6-5-7-11-26)32(30(35)37)17-21-34(22-18-32)29-14-16-31(3,4)28-13-9-8-12-27(28)29/h5-13,25,29,33H,14-24H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202788 (3-(2-(4-(3-chlorophenyl)piperazin-1-yl)ethyl)-8-(f...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3cccc(Cl)c3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H22ClN9O/c23-15-3-1-4-16(13-15)30-9-6-29(7-10-30)8-11-31-14-25-18-20(31)27-22(24)32-21(18)26-19(28-32)17-5-2-12-33-17/h1-5,12-14H,6-11H2,(H2,24,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242268 (US9416129, 46) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1ncon1 |r| Show InChI InChI=1S/C17H16ClN5O3S2/c1-17(8-28(24,25)23(2)16(19)21-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-26-22-15/h3-7,9H,8H2,1-2H3,(H2,19,21)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.410	-54.5	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26942 (8-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)...) Show SMILES CC(C)CNCCN1CN(c2ccccc2)C2(CCN(CC2)C2CCC(C)(C)c3ccccc23)C1=O Show InChI InChI=1S/C31H44N4O/c1-24(2)22-32-18-21-34-23-35(25-10-6-5-7-11-25)31(29(34)36)16-19-33(20-17-31)28-14-15-30(3,4)27-13-9-8-12-26(27)28/h5-13,24,28,32H,14-23H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26945 (3-[2-(butylamino)ethyl]-8-(4,4-dimethyl-1,2,3,4-te...) Show SMILES CCCCNCCN1CN(c2ccccc2)C2(CCN(CC2)C2CCC(C)(C)c3ccccc23)C1=O Show InChI InChI=1S/C31H44N4O/c1-4-5-19-32-20-23-34-24-35(25-11-7-6-8-12-25)31(29(34)36)17-21-33(22-18-31)28-15-16-30(2,3)27-14-10-9-13-26(27)28/h6-14,28,32H,4-5,15-24H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242250 (US9416129, 28) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1 |r| Show InChI InChI=1S/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.5	-54.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26923 (3-{2-[(cyclopropylmethyl)amino]ethyl}-8-[(2,6-dich...) Show SMILES Clc1cccc(Cl)c1CN1CCC2(CC1)N(CN(CCNCC1CC1)C2=O)c1ccccc1 Show InChI InChI=1S/C26H32Cl2N4O/c27-23-7-4-8-24(28)22(23)18-30-14-11-26(12-15-30)25(33)31(16-13-29-17-20-9-10-20)19-32(26)21-5-2-1-3-6-21/h1-8,20,29H,9-19H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26926 (8-[(2,6-dichlorophenyl)methyl]-3-{2-[(2-methylprop...) Show SMILES CC(C)CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O Show InChI InChI=1S/C26H34Cl2N4O/c1-20(2)17-29-13-16-31-19-32(21-7-4-3-5-8-21)26(25(31)33)11-14-30(15-12-26)18-22-23(27)9-6-10-24(22)28/h3-10,20,29H,11-19H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26924 (3-[2-(cyclobutylamino)ethyl]-8-[(2,6-dichloropheny...) Show SMILES Clc1cccc(Cl)c1CN1CCC2(CC1)N(CN(CCNC1CCC1)C2=O)c1ccccc1 Show InChI InChI=1S/C26H32Cl2N4O/c27-23-10-5-11-24(28)22(23)18-30-15-12-26(13-16-30)25(33)31(17-14-29-20-6-4-7-20)19-32(26)21-8-2-1-3-9-21/h1-3,5,8-11,20,29H,4,6-7,12-19H2	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26954 (3-[2-(butylamino)ethyl]-8-(6-chloro-4,4-dimethyl-1...) Show SMILES CCCCNCCN1CN(c2ccccc2)C2(CCN(CC2)C2CCC(C)(C)c3cc(Cl)ccc23)C1=O Show InChI InChI=1S/C31H43ClN4O/c1-4-5-17-33-18-21-35-23-36(25-9-7-6-8-10-25)31(29(35)37)15-19-34(20-16-31)28-13-14-30(2,3)27-22-24(32)11-12-26(27)28/h6-12,22,28,33H,4-5,13-21,23H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26925 (8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-[2-(prop...) Show SMILES CCCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O Show InChI InChI=1S/C25H32Cl2N4O/c1-2-13-28-14-17-30-19-31(20-7-4-3-5-8-20)25(24(30)32)11-15-29(16-12-25)18-21-22(26)9-6-10-23(21)27/h3-10,28H,2,11-19H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50065428 (CHEMBL3401350) Show SMILES CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c2ccccc2)C(=N)N1 |r| Show InChI InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				Bioorg Med Chem Lett 25: 1592-6 (2015) Article DOI: 10.1016/j.bmcl.2015.02.003 BindingDB Entry DOI: 10.7270/Q2X63PMJ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242270 (US9416129, 48) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncno1 |r| Show InChI InChI=1S/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)22-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-21-26-15/h3-7,9H,8H2,1-2H3,(H2,19,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.630	-53.4	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26950 (3-{2-[(cyclohexylmethyl)amino]ethyl}-8-(4,4-dimeth...) Show SMILES CC1(C)CCC(N2CCC3(CC2)N(CN(CCNCC2CCCCC2)C3=O)c2ccccc2)c2ccccc12 Show InChI InChI=1S/C34H48N4O/c1-33(2)18-17-31(29-15-9-10-16-30(29)33)36-22-19-34(20-23-36)32(39)37(26-38(34)28-13-7-4-8-14-28)24-21-35-25-27-11-5-3-6-12-27/h4,7-10,13-16,27,31,35H,3,5-6,11-12,17-26H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26922 (8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-[2-(prop...) Show SMILES CC(C)NCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O Show InChI InChI=1S/C25H32Cl2N4O/c1-19(2)28-13-16-30-18-31(20-7-4-3-5-8-20)25(24(30)32)11-14-29(15-12-25)17-21-22(26)9-6-10-23(21)27/h3-10,19,28H,11-18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50468037 (CHEMBL4293298) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1nc(C)c(F)c(OC)n1 |r| Show InChI InChI=1S/C24H22FN7O2S/c1-13-19(25)20(34-3)29-23(28-13)32-10-17-21(33)31(2)22(27)30-24(17,12-32)18-8-16(11-35-18)15-6-4-5-14(7-15)9-26/h4-8,11,17H,10,12H2,1-3H3,(H2,27,30)/t17-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 expressed in HEK293 cells				J Med Chem 61: 10700-10708 (2018) Article DOI: 10.1021/acs.jmedchem.8b01326 BindingDB Entry DOI: 10.7270/Q2VX0K6D
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26921 (8-[(2,6-dichlorophenyl)methyl]-3-[2-(ethylamino)et...) Show SMILES CCNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O Show InChI InChI=1S/C24H30Cl2N4O/c1-2-27-13-16-29-18-30(19-7-4-3-5-8-19)24(23(29)31)11-14-28(15-12-24)17-20-21(25)9-6-10-22(20)26/h3-10,27H,2,11-18H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50468040 (CHEMBL4289763) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(C)n1 |r| Show InChI InChI=1S/C23H20FN7OS/c1-13-18(24)9-27-22(28-13)31-10-17-20(32)30(2)21(26)29-23(17,12-31)19-7-16(11-33-19)15-5-3-4-14(6-15)8-25/h3-7,9,11,17H,10,12H2,1-2H3,(H2,26,29)/t17-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 expressed in HEK293 cells				J Med Chem 61: 10700-10708 (2018) Article DOI: 10.1021/acs.jmedchem.8b01326 BindingDB Entry DOI: 10.7270/Q2VX0K6D
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202790 (8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)phenyl)...) Show SMILES COCCOc1ccc(cc1)C1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C26H30N8O3/c1-35-15-16-36-20-6-4-18(5-7-20)19-8-10-32(11-9-19)12-13-33-17-28-22-24(33)30-26(27)34-25(22)29-23(31-34)21-3-2-14-37-21/h2-7,14,17,19H,8-13,15-16H2,1H3,(H2,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202779 (3-(2-(4-(2,4-difluorophenyl)piperazin-1-yl)ethyl)-...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(F)cc3F)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H21F2N9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28)	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	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM242229 (US9416129, 7) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncco1 |r| Show InChI InChI=1S/C18H17FN4O3S2/c1-18(10-28(24,25)23(2)17(20)22-18)15-13(19)9-14(27-15)11-4-3-5-12(8-11)16-21-6-7-26-16/h3-9H,10H2,1-2H3,(H2,20,22)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.730	-53.0	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0....				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26941 (3-{2-[(cyclopropylmethyl)amino]ethyl}-8-(4,4-dimet...) Show SMILES CC1(C)CCC(N2CCC3(CC2)N(CN(CCNCC2CC2)C3=O)c2ccccc2)c2ccccc12 Show InChI InChI=1S/C31H42N4O/c1-30(2)15-14-28(26-10-6-7-11-27(26)30)33-19-16-31(17-20-33)29(36)34(21-18-32-22-24-12-13-24)23-35(31)25-8-4-3-5-9-25/h3-11,24,28,32H,12-23H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26920 (8-[(2,6-dichlorophenyl)methyl]-3-[2-(methylamino)e...) Show SMILES CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O Show InChI InChI=1S/C23H28Cl2N4O/c1-26-12-15-28-17-29(18-6-3-2-4-7-18)23(22(28)30)10-13-27(14-11-23)16-19-20(24)8-5-9-21(19)25/h2-9,26H,10-17H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202769 (3-(2-(4-(2-fluoro-4-(2-methoxyethoxy)phenyl)pipera...) Show SMILES COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(nc43)-c3ccco3)CC2)c(F)c1 Show InChI InChI=1S/C25H28FN9O3/c1-36-13-14-37-17-4-5-19(18(26)15-17)33-9-6-32(7-10-33)8-11-34-16-28-21-23(34)30-25(27)35-24(21)29-22(31-35)20-3-2-12-38-20/h2-5,12,15-16H,6-11,13-14H2,1H3,(H2,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50204769 (8-(5-fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-...) Show SMILES Fc1cccc2C(CCCc12)N1CCC2(CC1)N(CNC2=O)c1ccccc1 |w:6.12| Show InChI InChI=1S/C23H26FN3O/c24-20-10-4-9-19-18(20)8-5-11-21(19)26-14-12-23(13-15-26)22(28)25-16-27(23)17-6-2-1-3-7-17/h1-4,6-7,9-10,21H,5,8,11-16H2,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane				Bioorg Med Chem Lett 17: 2281-4 (2007) Article DOI: 10.1016/j.bmcl.2007.01.069 BindingDB Entry DOI: 10.7270/Q2T43SRZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM242270 (US9416129, 48) Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncno1 |r| Show InChI InChI=1S/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)22-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-21-26-15/h3-7,9H,8H2,1-2H3,(H2,19,22)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.870	-52.6	n/a	n/a	n/a	n/a	n/a	5.0	30
Merck Sharp & Dohme Corp. US Patent					Assay Description Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...				US Patent US9416129 (2016) BindingDB Entry DOI: 10.7270/Q2HM57C6
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202783 (3-(2-(4-(5-chloropyridin-2-yl)piperazin-1-yl)ethyl...) Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(Cl)cn3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H21ClN10O/c22-14-3-4-16(24-12-14)30-8-5-29(6-9-30)7-10-31-13-25-17-19(31)27-21(23)32-20(17)26-18(28-32)15-2-1-11-33-15/h1-4,11-13H,5-10H2,(H2,23,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202773 (8-(furan-2-yl)-3-(2-(4-(4-(2-methoxyethoxy)phenyl)...) Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-17-27-21-23(33)29-25(26)34-24(21)28-22(30-34)20-3-2-14-37-20/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26936 (3-[2-(cyclopentylamino)ethyl]-8-(4,4-dimethyl-1,2,...) Show SMILES CC1(C)CCC(N2CCC3(CC2)N(CN(CCNC2CCCC2)C3=O)c2ccccc2)c2ccccc12 Show InChI InChI=1S/C32H44N4O/c1-31(2)17-16-29(27-14-8-9-15-28(27)31)34-21-18-32(19-22-34)30(37)35(23-20-33-25-10-6-7-11-25)24-36(32)26-12-4-3-5-13-26/h3-5,8-9,12-15,25,29,33H,6-7,10-11,16-24H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50204768 (8-(7-fluoro-1,2,3,4-tetrahydro-naphthalen-1-yl)-1-...) Show SMILES Fc1ccc2CCCC(N3CCC4(CC3)N(CNC4=O)c3ccccc3)c2c1 |w:8.8| Show InChI InChI=1S/C23H26FN3O/c24-18-10-9-17-5-4-8-21(20(17)15-18)26-13-11-23(12-14-26)22(28)25-16-27(23)19-6-2-1-3-7-19/h1-3,6-7,9-10,15,21H,4-5,8,11-14,16H2,(H,25,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane				Bioorg Med Chem Lett 17: 2281-4 (2007) Article DOI: 10.1016/j.bmcl.2007.01.069 BindingDB Entry DOI: 10.7270/Q2T43SRZ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202766 (3-(2-(4-(4-fluorophenyl)piperidin-1-yl)ethyl)-8-(f...) Show SMILES Nc1nc2n(CCN3CCC(CC3)c3ccc(F)cc3)cnc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C23H23FN8O/c24-17-5-3-15(4-6-17)16-7-9-30(10-8-16)11-12-31-14-26-19-21(31)28-23(25)32-22(19)27-20(29-32)18-2-1-13-33-18/h1-6,13-14,16H,7-12H2,(H2,25,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26937 (3-[2-(cyclohexylamino)ethyl]-8-(4,4-dimethyl-1,2,3...) Show SMILES CC1(C)CCC(N2CCC3(CC2)N(CN(CCNC2CCCCC2)C3=O)c2ccccc2)c2ccccc12 Show InChI InChI=1S/C33H46N4O/c1-32(2)18-17-30(28-15-9-10-16-29(28)32)35-22-19-33(20-23-35)31(38)36(24-21-34-26-11-5-3-6-12-26)25-37(33)27-13-7-4-8-14-27/h4,7-10,13-16,26,30,34H,3,5-6,11-12,17-25H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26939 (8-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)...) Show SMILES CC1(C)CCC(N2CCC3(CC2)N(CN(CCNCC=C)C3=O)c2ccccc2)c2ccccc12 Show InChI InChI=1S/C30H40N4O/c1-4-18-31-19-22-33-23-34(24-10-6-5-7-11-24)30(28(33)35)16-20-32(21-17-30)27-14-15-29(2,3)26-13-9-8-12-25(26)27/h4-13,27,31H,1,14-23H2,2-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50468043 (CHEMBL4288838) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1nc(C)c(F)c(C)n1 |r| Show InChI InChI=1S/C24H22FN7OS/c1-13-20(25)14(2)29-23(28-13)32-10-18-21(33)31(3)22(27)30-24(18,12-32)19-8-17(11-34-19)16-6-4-5-15(7-16)9-26/h4-8,11,18H,10,12H2,1-3H3,(H2,27,30)/t18-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 expressed in HEK293 cells				J Med Chem 61: 10700-10708 (2018) Article DOI: 10.1021/acs.jmedchem.8b01326 BindingDB Entry DOI: 10.7270/Q2VX0K6D
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398688 (CHEMBL2178715) Show SMILES COc1cccc(n1)N1C[C@H]2C(=O)N(C)C(N)=N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N |r,c:17| Show InChI InChI=1S/C24H22N6O2S/c1-29-22(31)18-12-30(20-7-4-8-21(27-20)32-2)14-24(18,28-23(29)26)19-10-17(13-33-19)16-6-3-5-15(9-16)11-25/h3-10,13,18H,12,14H2,1-2H3,(H2,26,28)/t18-,24-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1				J Med Chem 55: 9331-45 (2012) Article DOI: 10.1021/jm301039c BindingDB Entry DOI: 10.7270/Q2JH3NB7
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50202767 (8-(furan-2-yl)-3-(2-(4-(5-methylpyridin-2-yl)piper...) Show SMILES Cc1ccc(nc1)N1CCN(CCn2cnc3c2nc(N)n2nc(nc32)-c2ccco2)CC1 Show InChI InChI=1S/C22H24N10O/c1-15-4-5-17(24-13-15)30-9-6-29(7-10-30)8-11-31-14-25-18-20(31)27-22(23)32-21(18)26-19(28-32)16-3-2-12-33-16/h2-5,12-14H,6-11H2,1H3,(H2,23,27)	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	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering Plough Research Institute Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A2A receptor				Bioorg Med Chem Lett 17: 1659-62 (2007) Article DOI: 10.1016/j.bmcl.2006.12.104 BindingDB Entry DOI: 10.7270/Q2RF5TPQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50164512 (CHEMBL3800286) Show SMILES [H][C@@]12CN(C[C@@]1(NC(=N)N(C)C2=O)c1cc(cs1)-c1cccc(c1)C#N)c1ncc(F)c(OC)n1 |r| Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 expressed in HEK293 cells				J Med Chem 61: 10700-10708 (2018) Article DOI: 10.1021/acs.jmedchem.8b01326 BindingDB Entry DOI: 10.7270/Q2VX0K6D
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM26938 (8-(4,4-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)...) Show SMILES CCCNCCN1CN(c2ccccc2)C2(CCN(CC2)C2CCC(C)(C)c3ccccc23)C1=O Show InChI InChI=1S/C30H42N4O/c1-4-18-31-19-22-33-23-34(24-10-6-5-7-11-24)30(28(33)35)16-20-32(21-17-30)27-14-15-29(2,3)26-13-9-8-12-25(26)27/h5-13,27,31H,4,14-23H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute					Assay Description IC50 values were obtained by fitting the competition binding curves according to a 4-parameter logistic model. Inhibition constants Ki were derived f...				Bioorg Med Chem Lett 19: 1164-7 (2009) Article DOI: 10.1016/j.bmcl.2008.12.092 BindingDB Entry DOI: 10.7270/Q2TT4P95
					More data for this Ligand-Target Pair

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