Compile Data Set for Download or QSAR

Found 286 hits with Last Name = 'tachibana' and Initial = 'y'   

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
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111610 (US8623903, I-23) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1cc(OC=O)c2ccccc12 Show InChI InChI=1S/C23H26N2O5S/c1-17(2)30-19-7-9-20(10-8-19)31(27,28)24-13-11-18(12-14-24)25-15-23(29-16-26)21-5-3-4-6-22(21)25/h3-10,15-18H,11-14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.40	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111612 (US8623903, I-31) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CC[C@H](C1)n1cc(CC(O)=O)c2ccc(F)cc12 |r| Show InChI InChI=1S/C23H25FN2O5S/c1-15(2)31-19-4-6-20(7-5-19)32(29,30)25-10-9-18(14-25)26-13-16(11-23(27)28)21-8-3-17(24)12-22(21)26/h3-8,12-13,15,18H,9-11,14H2,1-2H3,(H,27,28)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	4.30	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111611 (US8623903, I-30) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CC[C@H](C1)n1cc(CC(O)=O)c2ccc(Cl)cc12 |r| Show InChI InChI=1S/C23H25ClN2O5S/c1-15(2)31-19-4-6-20(7-5-19)32(29,30)25-10-9-18(14-25)26-13-16(11-23(27)28)21-8-3-17(24)12-22(21)26/h3-8,12-13,15,18H,9-11,14H2,1-2H3,(H,27,28)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	5.40	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111606 (US8623903, I-14) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1cc(C)c2cc(F)ccc12 Show InChI InChI=1S/C23H27FN2O3S/c1-16(2)29-20-5-7-21(8-6-20)30(27,28)25-12-10-19(11-13-25)26-15-17(3)22-14-18(24)4-9-23(22)26/h4-9,14-16,19H,10-13H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	5.60	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111597 (US8623903, I-1) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1cc(C)c2ccccc12 Show InChI InChI=1S/C23H28N2O3S/c1-17(2)28-20-8-10-21(11-9-20)29(26,27)24-14-12-19(13-15-24)25-16-18(3)22-6-4-5-7-23(22)25/h4-11,16-17,19H,12-15H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	7.70	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111598 (US8623903, I-5) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1cc(C)c2cc(Cl)ccc12 Show InChI InChI=1S/C23H27ClN2O3S/c1-16(2)29-20-5-7-21(8-6-20)30(27,28)25-12-10-19(11-13-25)26-15-17(3)22-14-18(24)4-9-23(22)26/h4-9,14-16,19H,10-13H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	22	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181395 (1-benzyl-N-[3-spiro(2,3-dihydro-1H-indene-1,4'-pip...) Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)[C@H]1CCCN1Cc1ccccc1 Show InChI InChI=1S/C28H37N3O/c32-27(26-12-6-19-31(26)22-23-8-2-1-3-9-23)29-17-7-18-30-20-15-28(16-21-30)14-13-24-10-4-5-11-25(24)28/h1-5,8-11,26H,6-7,12-22H2,(H,29,32)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181392 ((R)-N-(3-(3H-spiro[isobenzofuran-1,4'-piperidine]-...) Show SMILES O=C(NCCCN1CCC2(CC1)OCc1ccccc21)[C@H]1CCCN1Cc1ccccc1 Show InChI InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nociceptin receptor (Homo sapiens (Human))	BDBM50181395 (1-benzyl-N-[3-spiro(2,3-dihydro-1H-indene-1,4'-pip...) Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)[C@H]1CCCN1Cc1ccccc1 Show InChI InChI=1S/C28H37N3O/c32-27(26-12-6-19-31(26)22-23-8-2-1-3-9-23)29-17-7-18-30-20-15-28(16-21-30)14-13-24-10-4-5-11-25(24)28/h1-5,8-11,26H,6-7,12-22H2,(H,29,32)/t26-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181392 ((R)-N-(3-(3H-spiro[isobenzofuran-1,4'-piperidine]-...) Show SMILES O=C(NCCCN1CCC2(CC1)OCc1ccccc21)[C@H]1CCCN1Cc1ccccc1 Show InChI InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nicotinamide N-methyltransferase (Homo sapiens (Human))	BDBM50598881 (CHEMBL5194905) Show SMILES Cc1cc(CN)n(n1)[C@H]1C[C@@H](N(C1)C(=O)c1cnc2[nH]c(C)cc2c1)c1cc2cc(C)ccc2n1Cc1ccc(Cl)cc1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00919 BindingDB Entry DOI: 10.7270/Q2KS6WJ1
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111607 (US8623903, I-16) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1cc(CC(O)=O)c2ccc(F)cc12 Show InChI InChI=1S/C24H27FN2O5S/c1-16(2)32-20-4-6-21(7-5-20)33(30,31)26-11-9-19(10-12-26)27-15-17(13-24(28)29)22-8-3-18(25)14-23(22)27/h3-8,14-16,19H,9-13H2,1-2H3,(H,28,29)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50083230 (1-((3R,4R)-1-Cyclooctylmethyl-3-hydroxymethyl-pipe...) Show SMILES CCn1c2ccccc2n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c1=O Show InChI InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50386816 (CHEMBL2047943) Show SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1 Show InChI InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of human MPS1 expressed in Escherichia coli				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111600 (US8623903, I-7) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCC(C1)n1cc(C)c2cc(Cl)ccc12 Show InChI InChI=1S/C22H25ClN2O3S/c1-15(2)28-19-5-7-20(8-6-19)29(26,27)24-11-10-18(14-24)25-13-16(3)21-12-17(23)4-9-22(21)25/h4-9,12-13,15,18H,10-11,14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111602 (US8623903, I-9) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1cc(C)c2ccc(Cl)cc12 Show InChI InChI=1S/C23H27ClN2O3S/c1-16(2)29-20-5-7-21(8-6-20)30(27,28)25-12-10-19(11-13-25)26-15-17(3)22-9-4-18(24)14-23(22)26/h4-9,14-16,19H,10-13H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50083230 (1-((3R,4R)-1-Cyclooctylmethyl-3-hydroxymethyl-pipe...) Show SMILES CCn1c2ccccc2n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c1=O Show InChI InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111609 (US8623903, I-21) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CC[C@@H](C1)n1nc(CC(O)=O)c2cc(Cl)ccc12 |r| Show InChI InChI=1S/C22H24ClN3O5S/c1-14(2)31-17-4-6-18(7-5-17)32(29,30)25-10-9-16(13-25)26-21-8-3-15(23)11-19(21)20(24-26)12-22(27)28/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H,27,28)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433907 (CHEMBL2380582) Show SMILES CCOc1cc2c(n[nH]c2cc1-c1cnn(C)c1)-c1cccc(c1)S(N)(=O)=O Show InChI InChI=1S/C19H19N5O3S/c1-3-27-18-9-16-17(8-15(18)13-10-21-24(2)11-13)22-23-19(16)12-5-4-6-14(7-12)28(20,25)26/h4-11H,3H2,1-2H3,(H,22,23)(H2,20,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433906 (CHEMBL2380583) Show SMILES CCOc1cc2c(n[nH]c2cc1-c1cnn(C)c1)-c1ccc(C)c(c1)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111608 (US8623903, I-20) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CC[C@H](C1)n1cc(CC(O)=O)c2ccccc12 |r| Show InChI InChI=1S/C23H26N2O5S/c1-16(2)30-19-7-9-20(10-8-19)31(28,29)24-12-11-18(15-24)25-14-17(13-23(26)27)21-5-3-4-6-22(21)25/h3-10,14,16,18H,11-13,15H2,1-2H3,(H,26,27)/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181374 (2-phenoxy-N-[3-spiro(2,3-dihydro-1H-indene-1,4'-pi...) Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)c1ccccc1Oc1ccccc1 Show InChI InChI=1S/C29H32N2O2/c32-28(25-12-5-7-14-27(25)33-24-10-2-1-3-11-24)30-19-8-20-31-21-17-29(18-22-31)16-15-23-9-4-6-13-26(23)29/h1-7,9-14H,8,15-22H2,(H,30,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM15913 (2-pyridinecarboxamide deriv. 8c | 4-Amino-5-cyano-...) Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C17H18N4O4S/c1-3-25-17-13(9-18)14(19)8-15(21-17)16(22)20-10-11-4-6-12(7-5-11)26(2,23)24/h4-8H,3,10H2,1-2H3,(H2,19,21)(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA				ACS Med Chem Lett 3: 560-564 (2012) Article DOI: 10.1021/ml3000879 BindingDB Entry DOI: 10.7270/Q2RV0PZW
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111599 (US8623903, I-6) Show SMILES CCOc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1cc(C)c2cc(Cl)ccc12 Show InChI InChI=1S/C22H25ClN2O3S/c1-3-28-19-5-7-20(8-6-19)29(26,27)24-12-10-18(11-13-24)25-15-16(2)21-14-17(23)4-9-22(21)25/h4-9,14-15,18H,3,10-13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111604 (US8623903, I-11) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CCC(C1)n1cc(C)c2ccc(Cl)cc12 Show InChI InChI=1S/C22H25ClN2O3S/c1-15(2)28-19-5-7-20(8-6-19)29(26,27)24-11-10-18(14-24)25-13-16(3)21-9-4-17(23)12-22(21)25/h4-9,12-13,15,18H,10-11,14H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111601 (US8623903, I-8) Show SMILES CCOc1ccc(cc1)S(=O)(=O)N1CCC(C1)n1cc(C)c2cc(Cl)ccc12 Show InChI InChI=1S/C21H23ClN2O3S/c1-3-27-18-5-7-19(8-6-18)28(25,26)23-11-10-17(14-23)24-13-15(2)20-12-16(22)4-9-21(20)24/h4-9,12-13,17H,3,10-11,14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
40S ribosomal protein S27 (Homo sapiens (Human))	BDBM50420401 (CHEMBL2089255 | US11208696, Example 31) Show SMILES CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N Show InChI InChI=1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				ACS Med Chem Lett 3: 560-564 (2012) Article DOI: 10.1021/ml3000879 BindingDB Entry DOI: 10.7270/Q2RV0PZW
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111605 (US8623903, I-12) Show SMILES CCOc1ccc(cc1)S(=O)(=O)N1CCC(C1)n1cc(C)c2ccc(Cl)cc12 Show InChI InChI=1S/C21H23ClN2O3S/c1-3-27-18-5-7-19(8-6-18)28(25,26)23-11-10-17(14-23)24-13-15(2)20-9-4-16(22)12-21(20)24/h4-9,12-13,17H,3,10-11,14H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111603 (US8623903, I-10) Show SMILES CCOc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1cc(C)c2ccc(Cl)cc12 Show InChI InChI=1S/C22H25ClN2O3S/c1-3-28-19-5-7-20(8-6-19)29(26,27)24-12-10-18(11-13-24)25-15-16(2)21-9-4-17(23)14-22(21)25/h4-9,14-15,18H,3,10-13H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Prostaglandin D2 receptor 2 (Homo sapiens (Human))	BDBM111613 (US8623903, I-32) Show SMILES CC(C)Oc1ccc(cc1)S(=O)(=O)N1CC[C@H](C1)n1cc(C(O)=O)c2ccc(Cl)cc12 |r| Show InChI InChI=1S/C22H23ClN2O5S/c1-14(2)30-17-4-6-18(7-5-17)31(28,29)24-10-9-16(12-24)25-13-20(22(26)27)19-8-3-15(23)11-21(19)25/h3-8,11,13-14,16H,9-10,12H2,1-2H3,(H,26,27)/t16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi & Co., Ltd. US Patent					Assay Description A prepared WP was homogenated and a membrane fraction was collected with high-speed centrifugation. A compound of the present invention was added to ...				US Patent US8623903 (2014) BindingDB Entry DOI: 10.7270/Q2KP80TK
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50605058 (CHEMBL5208218) Show SMILES COc1ccc(CN2C[C@H](O)[C@](CCC(C)C)(C2=O)c2ccc(cc2O[C@@H](C)CO)S(C)(=O)=O)cc1 |r| Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.1c02217 BindingDB Entry DOI: 10.7270/Q2C53QZ4
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181382 (CHEMBL199639 | N-[3-spiro(2,3-dihydro-1H-indene-1,...) Show SMILES O[C@@H](Cc1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc23)CC1 Show InChI InChI=1S/C25H32N2O2/c28-23(19-20-7-2-1-3-8-20)24(29)26-15-6-16-27-17-13-25(14-18-27)12-11-21-9-4-5-10-22(21)25/h1-5,7-10,23,28H,6,11-19H2,(H,26,29)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433904 (CHEMBL2380585) Show SMILES Cn1cc(cn1)-c1cc2[nH]nc(-c3cccc(c3)S(N)(=O)=O)c2cc1OC1CCCCC1 Show InChI InChI=1S/C23H25N5O3S/c1-28-14-16(13-25-28)19-11-21-20(12-22(19)31-17-7-3-2-4-8-17)23(27-26-21)15-6-5-9-18(10-15)32(24,29)30/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,26,27)(H2,24,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50349102 (CHEMBL1236095 | US11208696, Example 3) Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21 Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin)				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nociceptin receptor (Homo sapiens (Human))	BDBM50181374 (2-phenoxy-N-[3-spiro(2,3-dihydro-1H-indene-1,4'-pi...) Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)c1ccccc1Oc1ccccc1 Show InChI InChI=1S/C29H32N2O2/c32-28(25-12-5-7-14-27(25)33-24-10-2-1-3-11-24)30-19-8-20-31-21-17-29(18-22-31)16-15-23-9-4-6-13-26(23)29/h1-7,9-14H,8,15-22H2,(H,30,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181380 (CHEMBL413571 | N-[3-spiro(2,3-dihydro-1H-indene-1,...) Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)c1ccccc1-c1ccccc1 Show InChI InChI=1S/C29H32N2O/c32-28(26-13-6-5-12-25(26)23-9-2-1-3-10-23)30-19-8-20-31-21-17-29(18-22-31)16-15-24-11-4-7-14-27(24)29/h1-7,9-14H,8,15-22H2,(H,30,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Antagonist activity on nociceptin-induced [35S]GTPgammaS binding to ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433908 (CHEMBL2380581) Show SMILES CCOc1cc2c([nH]nc2cc1-c1cn[nH]c1)-c1cccc(c1)S(N)(=O)=O Show InChI InChI=1S/C18H17N5O3S/c1-2-26-17-8-15-16(7-14(17)12-9-20-21-10-12)22-23-18(15)11-4-3-5-13(6-11)27(19,24)25/h3-10H,2H2,1H3,(H,20,21)(H,22,23)(H2,19,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433903 (CHEMBL2380586) Show SMILES Cn1cc(cn1)-c1cc2[nH]nc(-c3cccc(c3)S(N)(=O)=O)c2cc1NC1CCCCC1 Show InChI InChI=1S/C23H26N6O2S/c1-29-14-16(13-25-29)19-11-22-20(12-21(19)26-17-7-3-2-4-8-17)23(28-27-22)15-6-5-9-18(10-15)32(24,30)31/h5-6,9-14,17,26H,2-4,7-8H2,1H3,(H,27,28)(H2,24,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181380 (CHEMBL413571 | N-[3-spiro(2,3-dihydro-1H-indene-1,...) Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)c1ccccc1-c1ccccc1 Show InChI InChI=1S/C29H32N2O/c32-28(26-13-6-5-12-25(26)23-9-2-1-3-10-23)30-19-8-20-31-21-17-29(18-22-31)16-15-24-11-4-7-14-27(24)29/h1-7,9-14H,8,15-22H2,(H,30,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433902 (CHEMBL2380587) Show SMILES CC(=O)Nc1cccc(c1)-c1n[nH]c2cc(-c3cnn(C)c3)c(NC3CCCCC3)cc12 Show InChI InChI=1S/C25H28N6O/c1-16(32)27-20-10-6-7-17(11-20)25-22-13-23(28-19-8-4-3-5-9-19)21(12-24(22)29-30-25)18-14-26-31(2)15-18/h6-7,10-15,19,28H,3-5,8-9H2,1-2H3,(H,27,32)(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181382 (CHEMBL199639 | N-[3-spiro(2,3-dihydro-1H-indene-1,...) Show SMILES O[C@@H](Cc1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc23)CC1 Show InChI InChI=1S/C25H32N2O2/c28-23(19-20-7-2-1-3-8-20)24(29)26-15-6-16-27-17-13-25(14-18-27)12-11-21-9-4-5-10-22(21)25/h1-5,7-10,23,28H,6,11-19H2,(H,26,29)/t23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM513874 (bioRxiv20220126.477782, S-217622 | bioRxiv20220126...) Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00117 BindingDB Entry DOI: 10.7270/Q2TB1C0F
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM513874 (bioRxiv20220126.477782, S-217622 | bioRxiv20220126...) Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem		n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The 3CL protease inhibition assay was conducted in 384-well plates (Corning 3702). The substance solution (10 mM dimethyl sulfoxide [DMSO] solution) ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2QJ7MFK
					More data for this Ligand-Target Pair
Nicotinamide N-methyltransferase (Homo sapiens (Human))	BDBM50598880 (CHEMBL5187248) Show SMILES Cc1ccc2n(Cc3ccc(Cl)cc3)c(cc2c1)[C@H]1C[C@@H](CN1C(=O)c1cnc2[nH]ccc2c1)n1ccnc1CN |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00919 BindingDB Entry DOI: 10.7270/Q2KS6WJ1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433911 (CHEMBL2380578) Show SMILES CCOc1cc2c(n[nH]c2cc1C#N)-c1cccc(c1)S(N)(=O)=O Show InChI InChI=1S/C16H14N4O3S/c1-2-23-15-8-13-14(7-11(15)9-17)19-20-16(13)10-4-3-5-12(6-10)24(18,21)22/h3-8H,2H2,1H3,(H,19,20)(H2,18,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181366 (2-benzyl-N-(3-{2,3-dihydrospiro[indene-1,4'-piperi...) Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)c1ccccc1Cc1ccccc1 Show InChI InChI=1S/C30H34N2O/c33-29(27-13-6-4-12-26(27)23-24-9-2-1-3-10-24)31-19-8-20-32-21-17-30(18-22-32)16-15-25-11-5-7-14-28(25)30/h1-7,9-14H,8,15-23H2,(H,31,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433903 (CHEMBL2380586) Show SMILES Cn1cc(cn1)-c1cc2[nH]nc(-c3cccc(c3)S(N)(=O)=O)c2cc1NC1CCCCC1 Show InChI InChI=1S/C23H26N6O2S/c1-29-14-16(13-25-29)19-11-22-20(12-21(19)26-17-7-3-2-4-8-17)23(28-27-22)15-6-5-9-18(10-15)32(24,30)31/h5-6,9-14,17,26H,2-4,7-8H2,1H3,(H,27,28)(H2,24,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181378 ((4R)-3-benzyl-N-(3-{2,3-dihydrospiro[indene-1,4'-p...) Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)[C@H]1COC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C27H33N3O3/c31-25(24-20-33-26(32)30(24)19-21-7-2-1-3-8-21)28-15-6-16-29-17-13-27(14-18-29)12-11-22-9-4-5-10-23(22)27/h1-5,7-10,24H,6,11-20H2,(H,28,31)/t24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433912 (CHEMBL2380577) Show SMILES CCOc1ccc2[nH]nc(-c3cccc(c3)S(N)(=O)=O)c2c1 Show InChI InChI=1S/C15H15N3O3S/c1-2-21-11-6-7-14-13(9-11)15(18-17-14)10-4-3-5-12(8-10)22(16,19)20/h3-9H,2H2,1H3,(H,17,18)(H2,16,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50181402 ((4S,5S)-4-benzyl-N-(3-{2,3-dihydrospiro[indene-1,4...) Show SMILES O=C(NCCCN1CCC2(CCc3ccccc23)CC1)[C@H]1OC(=O)N[C@H]1Cc1ccccc1 Show InChI InChI=1S/C27H33N3O3/c31-25(24-23(29-26(32)33-24)19-20-7-2-1-3-8-20)28-15-6-16-30-17-13-27(14-18-30)12-11-21-9-4-5-10-22(21)27/h1-5,7-10,23-24H,6,11-19H2,(H,28,31)(H,29,32)/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Banyu Tsukuba Research Institute Curated by ChEMBL					Assay Description Displacement of [125I]Tyr-nociceptin from cloned human ORL1 expressed in CHO cells				J Med Chem 49: 847-9 (2006) Article DOI: 10.1021/jm0509851 BindingDB Entry DOI: 10.7270/Q2DJ5F78
					More data for this Ligand-Target Pair

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