Compile Data Set for Download or QSAR

Found 5357 hits with Last Name = 'nishi' and Initial = 't'   

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
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4227 (AHPBA 35a | Z-Asn.(2S,3S)-AHPBA-[3(R)-hydroxy]Pro ...) Show SMILES CC(C)(C)NC(=O)[C@@H]1C(O)CCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)25-23(37)14-15-36(25)29(42)26(39)21(16-19-10-6-4-7-11-19)33-27(40)22(17-24(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-23,25-26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21-,22-,23?,25-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.100	-59.4	n/a	n/a	n/a	n/a	n/a	4.7	37
Sankyo Co. Ltd.					Assay Description The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...				Bioorg Med Chem 4: 1365-77 (1996) Article DOI: 10.1016/0968-0896(96)00130-7 BindingDB Entry DOI: 10.7270/Q2V9868K
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM126701 (US8778970, 5-9) Show SMILES Oc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C23H24BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,8,12,14-15,17,27H,5-7,9-11,13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.270	-54.6	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126698 (US8778970, 5-6) Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H30BrNO4.ClH/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;/h2-5,9,13,17-18,20H,6-8,10-12,14-16H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.270	-54.6	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50460160 (CHEMBL4229131) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1I Show InChI InChI=1S/C26H32INO4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25/h2-5,17-18,20H,6-16H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126916 (CHEMBL3629111 | US10351558, Example 139) Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1 |r| Show InChI InChI=1S/C29H24ClN5O3/c1-18-7-10-24-22(13-18)26(28(37)38)25-11-12-29(15-35(24)25,19-5-3-2-4-6-19)33-27(36)21-9-8-20(14-23(21)30)34-16-31-32-17-34/h2-10,13-14,16-17H,11-12,15H2,1H3,(H,33,36)(H,37,38)/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126919 (CHEMBL3629114) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3c(C(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1 |r| Show InChI InChI=1S/C30H25Cl2N5O3/c1-17-8-9-24-21(12-17)26(29(39)40)25-10-11-30(15-36(24)25,19-6-4-3-5-7-19)34-28(38)27-22(31)13-20(14-23(27)32)37-16-33-18(2)35-37/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,34,38)(H,39,40)/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.600	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50460148 (CHEMBL4226053) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4CCCC(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C27H34BrNO3/c1-31-15-16-32-27-19-22(6-8-25(27)28)17-21-10-13-29(14-11-21)12-9-20-5-7-23-3-2-4-26(30)24(23)18-20/h5-8,18-19,21H,2-4,9-17H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126872 (CHEMBL3628964) Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=C\C(O)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r| Show InChI InChI=1S/C31H25Cl2N5O3/c1-19-7-9-26-23(13-19)22(8-10-28(39)40)27-11-12-31(16-38(26)27,20-5-3-2-4-6-20)36-30(41)29-24(32)14-21(15-25(29)33)37-17-34-35-18-37/h2-10,13-15,17-18H,11-12,16H2,1H3,(H,36,41)(H,39,40)/b10-8+/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126709 (US8778970, 5-14) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4occ(O)c(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H30BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24/h2-5,15-17,19,29H,6-14H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.880	-51.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50460159 (CHEMBL4226281) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H32BrNO4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25/h2-5,17-18,20H,6-16H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4224 (AHPBA 32a | Z.Asn.( 2S,3S).AHPBA. [ 4( S)-morpholi...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)N1CCOCC1 |r| Show InChI InChI=1S/C35H48N6O8/c1-35(2,3)39-32(45)28-19-25(40-14-16-48-17-15-40)21-41(28)33(46)30(43)26(18-23-10-6-4-7-11-23)37-31(44)27(20-29(36)42)38-34(47)49-22-24-12-8-5-9-13-24/h4-13,25-28,30,43H,14-22H2,1-3H3,(H2,36,42)(H,37,44)(H,38,47)(H,39,45)/t25?,26-,27-,28-,30-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	-53.4	n/a	n/a	n/a	n/a	n/a	4.7	37
Sankyo Co. Ltd.					Assay Description The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...				Bioorg Med Chem 4: 1365-77 (1996) Article DOI: 10.1016/0968-0896(96)00130-7 BindingDB Entry DOI: 10.7270/Q2V9868K
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM4216 (AHPBA 24a | Z.Asn-(2S,3S)-AHPBA-[4(S)-hydroxy]Pro ...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CC(O)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C31H41N5O8/c1-31(2,3)35-28(41)24-15-21(37)17-36(24)29(42)26(39)22(14-19-10-6-4-7-11-19)33-27(40)23(16-25(32)38)34-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H2,32,38)(H,33,40)(H,34,43)(H,35,41)/t21?,22-,23-,24-,26-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	-53.4	n/a	n/a	n/a	n/a	n/a	4.7	37
Sankyo Co. Ltd.					Assay Description The inhibitory activities of the compounds toward HIV-1 PR were determined by sodium dodecyl sulfate-polyacrylamide gel electrophoresis (SDS-PAGE) as...				Bioorg Med Chem 4: 1365-77 (1996) Article DOI: 10.1016/0968-0896(96)00130-7 BindingDB Entry DOI: 10.7270/Q2V9868K
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50125979 (CHEMBL3627899) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2nc3c(F)ccc(C)c3c(=O)[nH]2)c(Cl)c1 |r| Show InChI InChI=1S/C27H20Cl2F2N6O2/c1-13-6-7-21(31)24-22(13)27(39)35-25(34-24)18(15-4-3-5-16(30)8-15)11-32-26(38)23-19(28)9-17(10-20(23)29)37-12-33-14(2)36-37/h3-10,12,18H,11H2,1-2H3,(H,32,38)(H,34,35,39)/t18-/m0/s1	PDB MMDB 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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate				Bioorg Med Chem Lett 25: 4945-9 (2015) Article DOI: 10.1016/j.bmcl.2015.04.057 BindingDB Entry DOI: 10.7270/Q20Z753B
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM126697 (US8778970, 5-5) Show SMILES OC1COc2ccc(CCN3CCC(Cc4ccc(Br)c(O)c4)CC3)cc2C1=O Show InChI InChI=1S/C23H26BrNO4/c24-19-3-1-17(13-20(19)26)11-16-6-9-25(10-7-16)8-5-15-2-4-22-18(12-15)23(28)21(27)14-29-22/h1-4,12-13,16,21,26-27H,5-11,14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.10	-51.1	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126956 (CHEMBL3628961 | US10351558, Example 174) Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r| Show InChI InChI=1S/C29H24Cl2N6O2/c1-17-7-8-23-20(11-17)25(27(32)38)24-9-10-29(14-37(23)24,18-5-3-2-4-6-18)35-28(39)26-21(30)12-19(13-22(26)31)36-15-33-34-16-36/h2-8,11-13,15-16H,9-10,14H2,1H3,(H2,32,38)(H,35,39)/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50460149 (CHEMBL4228477) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCCC(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C27H34BrNO4/c1-31-15-16-33-27-19-22(4-6-24(27)28)17-21-9-12-29(13-10-21)11-8-20-5-7-26-23(18-20)25(30)3-2-14-32-26/h4-7,18-19,21H,2-3,8-17H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM126700 (US8778970, 5-8) Show SMILES Oc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C23H26BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,14-15,17,27H,5-13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.30	-50.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126702 (US8778970, 5-10) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OC(O)CC(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H32BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)23(29)17-26(30)33-24/h2-5,15-16,19,26,30H,6-14,17H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.30	-50.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50460147 (CHEMBL4226031) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4C(=O)CCOc4c3)CC2)ccc1Br Show InChI InChI=1S/C26H32BrNO4/c1-30-14-15-32-26-18-21(3-5-23(26)27)16-20-7-11-28(12-8-20)10-6-19-2-4-22-24(29)9-13-31-25(22)17-19/h2-5,17-18,20H,6-16H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126913 (CHEMBL3628966) Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3cncc(N)c3)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r| Show InChI InChI=1S/C33H27Cl2N7O/c1-20-7-8-28-25(11-20)30(21-12-23(36)16-37-15-21)29-9-10-33(17-42(28)29,22-5-3-2-4-6-22)40-32(43)31-26(34)13-24(14-27(31)35)41-18-38-39-19-41/h2-8,11-16,18-19H,9-10,17,36H2,1H3,(H,40,43)/t33-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126701 (US8778970, 5-9) Show SMILES Oc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C23H24BrNO3/c24-20-3-1-18(15-22(20)27)13-17-6-10-25(11-7-17)9-5-16-2-4-23-19(14-16)21(26)8-12-28-23/h1-4,8,12,14-15,17,27H,5-7,9-11,13H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	1.70	-50.1	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50460146 (CHEMBL4226546) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCCc4c3)CC2)ccc1Br Show InChI InChI=1S/C26H34BrNO3/c1-29-15-16-31-26-19-22(4-6-24(26)27)17-21-9-12-28(13-10-21)11-8-20-5-7-25-23(18-20)3-2-14-30-25/h4-7,18-19,21H,2-3,8-17H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126949 (CHEMBL3628954) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(C)c2)c(Cl)c1 |r| Show InChI InChI=1S/C29H26Cl2N6O/c1-17-5-4-6-20(11-17)29(10-9-25-22(14-29)26-8-7-18(2)15-36(26)35-25)33-28(38)27-23(30)12-21(13-24(27)31)37-16-32-19(3)34-37/h4-8,11-13,15-16H,9-10,14H2,1-3H3,(H,33,38)/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM126698 (US8778970, 5-6) Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H30BrNO4.ClH/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25;/h2-5,9,13,17-18,20H,6-8,10-12,14-16H2,1H3;1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2	-49.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126941 (CHEMBL3628838) Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(C)c2)c(Cl)c1 |r| Show InChI InChI=1S/C29H27ClN6O/c1-18-5-4-6-21(13-18)29(12-11-26-24(15-29)27-10-7-19(2)16-35(27)34-26)32-28(37)23-9-8-22(14-25(23)30)36-17-31-20(3)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.10	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM126699 (US8778970, 5-7) Show SMILES Cl.OCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C25H28BrNO4.ClH/c26-22-3-1-20(17-25(22)31-14-12-28)15-19-6-10-27(11-7-19)9-5-18-2-4-24-21(16-18)23(29)8-13-30-24;/h1-4,8,13,16-17,19,28H,5-7,9-12,14-15H2;1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.10	-49.5	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126703 (US8778970, 5-11) Show SMILES Cl.COCCOc1cc(CC2CCN(CC(O)c3ccc4OCCC(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H32BrNO5.ClH/c1-31-12-13-33-26-15-19(2-4-22(26)27)14-18-6-9-28(10-7-18)17-24(30)20-3-5-25-21(16-20)23(29)8-11-32-25;/h2-5,15-16,18,24,30H,6-14,17H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.20	-49.4	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50460158 (CHEMBL4228366) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1F Show InChI InChI=1S/C26H32FNO4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25/h2-5,17-18,20H,6-16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
D(4) dopamine receptor (Homo sapiens (Human))	BDBM50099386 ((1-Benzyl-piperidin-4-yl)-[6-chloro-5-(4-chloro-ph...) Show SMILES Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(NC2CCN(Cc3ccccc3)CC2)n1 Show InChI InChI=1S/C23H24Cl2N4S/c1-16-26-22(25)21(30-20-9-7-18(24)8-10-20)23(27-16)28-19-11-13-29(14-12-19)15-17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3,(H,26,27,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity of the compound to Dopamine receptor D4 was determined				Bioorg Med Chem Lett 11: 1141-4 (2001) BindingDB Entry DOI: 10.7270/Q2QJ7GJ8
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50460150 (CHEMBL4227376) Show SMILES COCCOc1cccc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)c1 Show InChI InChI=1S/C26H33NO4/c1-29-15-16-30-23-4-2-3-22(18-23)17-21-8-12-27(13-9-21)11-7-20-5-6-26-24(19-20)25(28)10-14-31-26/h2-6,18-19,21H,7-17H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126912 (CHEMBL3628965) Show SMILES Cc1ccc2n3C[C@@](CCc3c(-c3nn[nH]n3)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r| Show InChI InChI=1S/C29H23Cl2N9O/c1-17-7-8-23-20(11-17)25(27-35-37-38-36-27)24-9-10-29(14-40(23)24,18-5-3-2-4-6-18)34-28(41)26-21(30)12-19(13-22(26)31)39-15-32-33-16-39/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,34,41)(H,35,36,37,38)/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.40	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50460154 (CHEMBL4227238) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCOc4c3)CC2)ccc1Br Show InChI InChI=1S/C25H32BrNO4/c1-28-12-13-30-24-18-21(2-4-22(24)26)16-20-7-10-27(11-8-20)9-6-19-3-5-23-25(17-19)31-15-14-29-23/h2-5,17-18,20H,6-16H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126855 (CHEMBL3628962 | US10351558, Example 173) Show SMILES Cc1ccc2n3C[C@@](CCc3c(\C=N\O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r| Show InChI InChI=1S/C29H24Cl2N6O2/c1-18-7-8-25-21(11-18)22(14-34-39)26-9-10-29(15-37(25)26,19-5-3-2-4-6-19)35-28(38)27-23(30)12-20(13-24(27)31)36-16-32-33-17-36/h2-8,11-14,16-17,39H,9-10,15H2,1H3,(H,35,38)/b34-14+/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	2.40	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM126709 (US8778970, 5-14) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4occ(O)c(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H30BrNO5/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24/h2-5,15-17,19,29H,6-14H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.5	-49.1	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description The experiment was carried out according to the method of Yabuuchi et al. [Yabuuchi K. et al., Biogenic Amines, 18, 319-328 (2004)]. 50 ul of [3H] 8-...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126917 (CHEMBL3629112) Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(O)=O)c2c1)(NC(=O)c1ncc(cc1Cl)-n1cnnc1)c1ccccc1 |r| Show InChI InChI=1S/C28H23ClN6O3/c1-17-7-8-22-20(11-17)24(27(37)38)23-9-10-28(14-35(22)23,18-5-3-2-4-6-18)33-26(36)25-21(29)12-19(13-30-25)34-15-31-32-16-34/h2-8,11-13,15-16H,9-10,14H2,1H3,(H,33,36)(H,37,38)/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.5	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126915 (CHEMBL3629110 | US10351558, Example 138) Show SMILES Cc1ccc2n3C[C@@](CCc3c(C(N)=O)c2c1)(NC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccccc1 |r| Show InChI InChI=1S/C29H25ClN6O2/c1-18-7-10-24-22(13-18)26(27(31)37)25-11-12-29(15-36(24)25,19-5-3-2-4-6-19)34-28(38)21-9-8-20(14-23(21)30)35-16-32-33-17-35/h2-10,13-14,16-17H,11-12,15H2,1H3,(H2,31,37)(H,34,38)/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.60	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50460143 (CHEMBL4227642) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCS(=O)(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C25H32BrNO5S/c1-30-12-13-31-24-17-21(2-4-22(24)26)16-20-7-10-27(11-8-20)9-6-19-3-5-23-25(18-19)33(28,29)15-14-32-23/h2-5,17-18,20H,6-16H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126695 (US8778970, 5-3) Show SMILES Cl.COCCOc1cc(CC2CCN(CCc3ccc4OCC(O)C(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C26H32BrNO5.ClH/c1-31-12-13-32-25-16-20(2-4-22(25)27)14-19-7-10-28(11-8-19)9-6-18-3-5-24-21(15-18)26(30)23(29)17-33-24;/h2-5,15-16,19,23,29H,6-14,17H2,1H3;1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	2.70	-48.9	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126926 (CHEMBL3628835 | US10351558, Example 183) Show SMILES Cc1ncn(n1)-c1ccc(C(=O)N[C@@]2(CCc3c(CCC(O)=O)c4cc(C)ccc4n3C2)c2ccccc2)c(Cl)c1 |r| Show InChI InChI=1S/C32H30ClN5O3/c1-20-8-12-28-26(16-20)24(11-13-30(39)40)29-14-15-32(18-37(28)29,22-6-4-3-5-7-22)35-31(41)25-10-9-23(17-27(25)33)38-19-34-21(2)36-38/h3-10,12,16-17,19H,11,13-15,18H2,1-2H3,(H,35,41)(H,39,40)/t32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.70	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50460151 (CHEMBL4228158) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1Cl Show InChI InChI=1S/C26H32ClNO4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25/h2-5,17-18,20H,6-16H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50125972 (CHEMBL3627894) Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1 |r| Show InChI InChI=1S/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.90	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 human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate				Bioorg Med Chem Lett 25: 4945-9 (2015) Article DOI: 10.1016/j.bmcl.2015.04.057 BindingDB Entry DOI: 10.7270/Q20Z753B
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126856 (CHEMBL3628963) Show SMILES Cc1ccc2n3C[C@@](CCc3c(CC(O)=O)c2c1)(NC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1 |r| Show InChI InChI=1S/C30H25Cl2N5O3/c1-18-7-8-25-21(11-18)22(14-27(38)39)26-9-10-30(15-37(25)26,19-5-3-2-4-6-19)35-29(40)28-23(31)12-20(13-24(28)32)36-16-33-34-17-36/h2-8,11-13,16-17H,9-10,14-15H2,1H3,(H,35,40)(H,38,39)/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.90	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126942 (CHEMBL3628947) Show SMILES COc1cccc(c1)[C@]1(CCc2nn3cc(C)ccc3c2C1)NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1 |r| Show InChI InChI=1S/C29H27ClN6O2/c1-18-7-10-27-24-15-29(12-11-26(24)34-35(27)16-18,20-5-4-6-22(13-20)38-3)32-28(37)23-9-8-21(14-25(23)30)36-17-31-19(2)33-36/h4-10,13-14,16-17H,11-12,15H2,1-3H3,(H,32,37)/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126944 (CHEMBL3628949) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(Cl)c2)c(Cl)c1 |r| Show InChI InChI=1S/C28H23Cl3N6O/c1-16-6-7-25-21-13-28(18-4-3-5-19(29)10-18,9-8-24(21)35-36(25)14-16)33-27(38)26-22(30)11-20(12-23(26)31)37-15-32-17(2)34-37/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,33,38)/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50125980 (CHEMBL3627900) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2cc(=O)c3c(C)ccc(F)c3[nH]2)c(Cl)c1 |r| Show InChI InChI=1S/C28H21Cl2F2N5O2/c1-14-6-7-22(32)27-25(14)24(38)11-23(35-27)19(16-4-3-5-17(31)8-16)12-33-28(39)26-20(29)9-18(10-21(26)30)37-13-34-15(2)36-37/h3-11,13,19H,12H2,1-2H3,(H,33,39)(H,35,38)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	3.30	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 human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate				Bioorg Med Chem Lett 25: 4945-9 (2015) Article DOI: 10.1016/j.bmcl.2015.04.057 BindingDB Entry DOI: 10.7270/Q20Z753B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50460151 (CHEMBL4228158) Show SMILES COCCOc1cc(CC2CCN(CCc3ccc4OCCC(=O)c4c3)CC2)ccc1Cl Show InChI InChI=1S/C26H32ClNO4/c1-30-14-15-32-26-18-21(2-4-23(26)27)16-20-7-11-28(12-8-20)10-6-19-3-5-25-22(17-19)24(29)9-13-31-25/h2-5,17-18,20H,6-16H2,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Sumitomo Dainippon Pharma CO., Ltd. Curated by ChEMBL					Assay Description Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting				Bioorg Med Chem 26: 1614-1627 (2018) Article DOI: 10.1016/j.bmc.2018.02.008 BindingDB Entry DOI: 10.7270/Q2CN76HF
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM126699 (US8778970, 5-7) Show SMILES Cl.OCCOc1cc(CC2CCN(CCc3ccc4occc(=O)c4c3)CC2)ccc1Br Show InChI InChI=1S/C25H28BrNO4.ClH/c26-22-3-1-20(17-25(22)31-14-12-28)15-19-6-10-27(11-7-19)9-5-18-2-4-24-21(16-18)23(29)8-13-30-24;/h1-4,8,13,16-17,19,28H,5-7,9-12,14-15H2;1H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	3.5	-48.3	n/a	n/a	n/a	n/a	n/a	n/a	25
Dainippon Sumitomo Pharma Co., Ltd US Patent					Assay Description [3H] citalopram binding was assayed according to the method of Owens et al. [Owens M. J. et al., J. Pharm. Exp. Ther., 283, 1305-1322 (1997)]. Specif...				US Patent US8778970 (2014) BindingDB Entry DOI: 10.7270/Q2N878GH
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50125978 (CHEMBL3627898 | US10189819, Example 77) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2cnc3[nH]c(C)cc3c2)c(Cl)c1 |r| Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-6-17-7-18(11-30-25(17)33-14)21(16-4-3-5-19(29)8-16)12-31-26(36)24-22(27)9-20(10-23(24)28)35-13-32-15(2)34-35/h3-11,13,21H,12H2,1-2H3,(H,30,33)(H,31,36)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.70	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 human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate				Bioorg Med Chem Lett 25: 4945-9 (2015) Article DOI: 10.1016/j.bmcl.2015.04.057 BindingDB Entry DOI: 10.7270/Q20Z753B
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126946 (CHEMBL3628951) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2ccc(F)cc2)c(Cl)c1 |r| Show InChI InChI=1S/C28H23Cl2FN6O/c1-16-3-8-25-21-13-28(18-4-6-19(31)7-5-18,10-9-24(21)35-36(25)14-16)33-27(38)26-22(29)11-20(12-23(26)30)37-15-32-17(2)34-37/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,33,38)/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50126945 (CHEMBL3628950) Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)N[C@@]2(CCc3nn4cc(C)ccc4c3C2)c2cccc(c2)C(F)(F)F)c(Cl)c1 |r| Show InChI InChI=1S/C29H23Cl2F3N6O/c1-16-6-7-25-21-13-28(9-8-24(21)38-39(25)14-16,18-4-3-5-19(10-18)29(32,33)34)36-27(41)26-22(30)11-20(12-23(26)31)40-15-35-17(2)37-40/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,36,41)/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.5	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 human F9a using CH3SO2-D-CHG-Gly-Arg-AFC.AcOH as substrate by fluorescence assay				Bioorg Med Chem Lett 25: 5437-43 (2015) Article DOI: 10.1016/j.bmcl.2015.07.078 BindingDB Entry DOI: 10.7270/Q2B859X6
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 5357 total )  |  Next  |  Last  >>

Jump to: