Compile Data Set for Download or QSAR

Found 185 hits with Last Name = 'asmussen' and Initial = 'g'   

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
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50101075 ((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...) Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7| Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]CFT from human DAT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50101075 ((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...) Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7| Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human DAT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50101075 ((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...) Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7| Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human NET expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50383265 (CHEMBL2032368) Show SMILES FC(F)(F)c1ccc(cc1)-c1nnc2ccc(NC3CCCCC3)nn12 Show InChI InChI=1S/C18H18F3N5/c19-18(20,21)13-8-6-12(7-9-13)17-24-23-16-11-10-15(25-26(16)17)22-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,22,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluo...				J Med Chem 55: 2641-8 (2012) Article DOI: 10.1021/jm2014698 BindingDB Entry DOI: 10.7270/Q2Q2418B
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50101075 ((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...) Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7| Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]5HT from human SERT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50177767 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]CFT from human DAT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50177766 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)c(Cl)c3)N4C)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:37.37,43.45,TLB:44:43:39.40:52,THB:35:37:39.40:52,(14.91,-13.52,;16.26,-12.74,;16.26,-11.19,;14.91,-10.41,;13.57,-11.19,;17.6,-10.42,;17.61,-8.86,;18.96,-8.08,;20.29,-8.87,;21.63,-8.11,;21.64,-6.57,;20.31,-5.78,;20.32,-4.23,;21.66,-3.48,;23,-4.26,;22.99,-5.8,;24.32,-6.58,;25.65,-7.36,;23.55,-7.91,;25.11,-5.26,;21.67,-1.93,;23.22,-1.94,;20.13,-1.92,;21.68,-.39,;20.34,.38,;19.01,-.39,;17.68,.37,;17.67,1.91,;16.34,2.68,;15,1.9,;15.01,.37,;13.67,2.67,;12.34,1.9,;11,2.66,;9.67,1.89,;8.33,2.65,;8.33,4.19,;7,1.88,;5.6,2.5,;4.29,1.8,;4,.35,;4.98,1.06,;6.36,1.13,;7.37,.41,;8.11,-.82,;9.54,-.79,;10.28,-2.01,;9.58,-3.28,;10.32,-4.5,;8.15,-3.3,;7.45,-4.55,;7.41,-2.07,;4.95,3.6,;4.57,4.98,;22.97,-8.88,;24.31,-8.12,;25.65,-8.89,;25.64,-10.44,;24.3,-11.21,;22.97,-10.43,;21.62,-11.2,;20.29,-10.42,;18.95,-11.19,;26.99,-11.21,;28.33,-10.44,;29.67,-11.21,;26.98,-12.76,;28.33,-13.54,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t33?,40-,43?,49+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]CFT from human DAT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50177769 (CHEMBL198842 | [1-(3-{2-[3-(3,4-Dichloro-phenyl)-2...) Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCC[N+]1=c2cc3c(=Cc4ccc(cc4C3(C)C)N(C)C)cc2CCC1 |c:31,35,TLB:20:19:6.7:4.10.9,THB:2:4:19:6.7| Show InChI InChI=1S/C42H50Cl2N4O3/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3/p+1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]CFT from human DAT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50177767 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	62	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human DAT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50177766 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)c(Cl)c3)N4C)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:37.37,43.45,TLB:44:43:39.40:52,THB:35:37:39.40:52,(14.91,-13.52,;16.26,-12.74,;16.26,-11.19,;14.91,-10.41,;13.57,-11.19,;17.6,-10.42,;17.61,-8.86,;18.96,-8.08,;20.29,-8.87,;21.63,-8.11,;21.64,-6.57,;20.31,-5.78,;20.32,-4.23,;21.66,-3.48,;23,-4.26,;22.99,-5.8,;24.32,-6.58,;25.65,-7.36,;23.55,-7.91,;25.11,-5.26,;21.67,-1.93,;23.22,-1.94,;20.13,-1.92,;21.68,-.39,;20.34,.38,;19.01,-.39,;17.68,.37,;17.67,1.91,;16.34,2.68,;15,1.9,;15.01,.37,;13.67,2.67,;12.34,1.9,;11,2.66,;9.67,1.89,;8.33,2.65,;8.33,4.19,;7,1.88,;5.6,2.5,;4.29,1.8,;4,.35,;4.98,1.06,;6.36,1.13,;7.37,.41,;8.11,-.82,;9.54,-.79,;10.28,-2.01,;9.58,-3.28,;10.32,-4.5,;8.15,-3.3,;7.45,-4.55,;7.41,-2.07,;4.95,3.6,;4.57,4.98,;22.97,-8.88,;24.31,-8.12,;25.65,-8.89,;25.64,-10.44,;24.3,-11.21,;22.97,-10.43,;21.62,-11.2,;20.29,-10.42,;18.95,-11.19,;26.99,-11.21,;28.33,-10.44,;29.67,-11.21,;26.98,-12.76,;28.33,-13.54,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t33?,40-,43?,49+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	72	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human DAT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50177766 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)c(Cl)c3)N4C)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:37.37,43.45,TLB:44:43:39.40:52,THB:35:37:39.40:52,(14.91,-13.52,;16.26,-12.74,;16.26,-11.19,;14.91,-10.41,;13.57,-11.19,;17.6,-10.42,;17.61,-8.86,;18.96,-8.08,;20.29,-8.87,;21.63,-8.11,;21.64,-6.57,;20.31,-5.78,;20.32,-4.23,;21.66,-3.48,;23,-4.26,;22.99,-5.8,;24.32,-6.58,;25.65,-7.36,;23.55,-7.91,;25.11,-5.26,;21.67,-1.93,;23.22,-1.94,;20.13,-1.92,;21.68,-.39,;20.34,.38,;19.01,-.39,;17.68,.37,;17.67,1.91,;16.34,2.68,;15,1.9,;15.01,.37,;13.67,2.67,;12.34,1.9,;11,2.66,;9.67,1.89,;8.33,2.65,;8.33,4.19,;7,1.88,;5.6,2.5,;4.29,1.8,;4,.35,;4.98,1.06,;6.36,1.13,;7.37,.41,;8.11,-.82,;9.54,-.79,;10.28,-2.01,;9.58,-3.28,;10.32,-4.5,;8.15,-3.3,;7.45,-4.55,;7.41,-2.07,;4.95,3.6,;4.57,4.98,;22.97,-8.88,;24.31,-8.12,;25.65,-8.89,;25.64,-10.44,;24.3,-11.21,;22.97,-10.43,;21.62,-11.2,;20.29,-10.42,;18.95,-11.19,;26.99,-11.21,;28.33,-10.44,;29.67,-11.21,;26.98,-12.76,;28.33,-13.54,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t33?,40-,43?,49+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	177	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human NET expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50177767 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	194	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human NET expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50177769 (CHEMBL198842 | [1-(3-{2-[3-(3,4-Dichloro-phenyl)-2...) Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCC[N+]1=c2cc3c(=Cc4ccc(cc4C3(C)C)N(C)C)cc2CCC1 |c:31,35,TLB:20:19:6.7:4.10.9,THB:2:4:19:6.7| Show InChI InChI=1S/C42H50Cl2N4O3/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3/p+1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	227	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]5HT from human SERT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50177769 (CHEMBL198842 | [1-(3-{2-[3-(3,4-Dichloro-phenyl)-2...) Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCC[N+]1=c2cc3c(=Cc4ccc(cc4C3(C)C)N(C)C)cc2CCC1 |c:31,35,TLB:20:19:6.7:4.10.9,THB:2:4:19:6.7| Show InChI InChI=1S/C42H50Cl2N4O3/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3/p+1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human DAT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50177769 (CHEMBL198842 | [1-(3-{2-[3-(3,4-Dichloro-phenyl)-2...) Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCC[N+]1=c2cc3c(=Cc4ccc(cc4C3(C)C)N(C)C)cc2CCC1 |c:31,35,TLB:20:19:6.7:4.10.9,THB:2:4:19:6.7| Show InChI InChI=1S/C42H50Cl2N4O3/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3/p+1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	308	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human NET expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50177767 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	392	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]5HT from human SERT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Homo sapiens (Human))	BDBM50177768 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC[C@H]3CC[C@@H](CC3)C(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:28.32,41.56,42.47,wD:25.25,TLB:52:41:36:39.38,35:36:39.38:41.42.43,(9.23,-9.98,;7.89,-9.2,;7.9,-7.65,;9.25,-6.88,;10.59,-7.67,;6.57,-6.86,;6.58,-5.31,;5.23,-4.52,;3.89,-5.29,;2.56,-4.52,;2.56,-2.98,;3.9,-2.2,;3.9,-.66,;2.57,.11,;1.22,-.66,;1.22,-2.2,;-.11,-2.97,;-1.45,-3.74,;.65,-4.3,;-.89,-1.64,;2.57,1.65,;1.03,1.66,;4.11,1.66,;2.58,3.19,;3.92,3.95,;5.24,3.17,;5.23,1.63,;6.56,.86,;7.88,1.61,;7.92,3.15,;6.58,3.94,;9.21,.83,;9.19,-.71,;10.56,1.59,;11.87,.8,;11.86,-.74,;13.18,-1.53,;13.24,-4.06,;12.25,-4.78,;12.54,-3.33,;13.84,-2.62,;15.25,-3.22,;15.63,-4.69,;14.61,-3.98,;17.01,-5.07,;18.02,-4.06,;19.4,-4.44,;19.76,-5.84,;21.14,-6.21,;18.75,-6.84,;19.1,-8.23,;17.36,-6.46,;16.57,-2.44,;16.55,-.9,;17.91,-3.2,;19.24,-2.41,;1.21,-5.29,;-.12,-4.51,;-1.46,-5.27,;-1.47,-6.82,;-.13,-7.6,;1.2,-6.83,;2.54,-7.61,;3.88,-6.85,;5.21,-7.62,;-2.82,-7.57,;-4.15,-6.79,;-5.5,-7.56,;-2.83,-9.12,;-4.18,-9.89,)| Show InChI InChI=1S/C52H63Cl2N5O9S2/c1-6-57(7-2)35-15-19-39-46(28-35)68-47-29-36(58(8-3)9-4)16-20-40(47)49(39)41-21-18-38(30-48(41)70(64,65)66)69(62,63)56-31-32-10-12-33(13-11-32)51(60)55-24-25-59-37-17-23-45(59)50(52(61)67-5)42(27-37)34-14-22-43(53)44(54)26-34/h14-16,18-22,26,28-30,32-33,37,42,45,50,56H,6-13,17,23-25,27,31H2,1-5H3,(H-,55,60,64,65,66)/t32-,33-,37?,42-,45?,50+/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	436	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human DAT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50177768 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC[C@H]3CC[C@@H](CC3)C(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:28.32,41.56,42.47,wD:25.25,TLB:52:41:36:39.38,35:36:39.38:41.42.43,(9.23,-9.98,;7.89,-9.2,;7.9,-7.65,;9.25,-6.88,;10.59,-7.67,;6.57,-6.86,;6.58,-5.31,;5.23,-4.52,;3.89,-5.29,;2.56,-4.52,;2.56,-2.98,;3.9,-2.2,;3.9,-.66,;2.57,.11,;1.22,-.66,;1.22,-2.2,;-.11,-2.97,;-1.45,-3.74,;.65,-4.3,;-.89,-1.64,;2.57,1.65,;1.03,1.66,;4.11,1.66,;2.58,3.19,;3.92,3.95,;5.24,3.17,;5.23,1.63,;6.56,.86,;7.88,1.61,;7.92,3.15,;6.58,3.94,;9.21,.83,;9.19,-.71,;10.56,1.59,;11.87,.8,;11.86,-.74,;13.18,-1.53,;13.24,-4.06,;12.25,-4.78,;12.54,-3.33,;13.84,-2.62,;15.25,-3.22,;15.63,-4.69,;14.61,-3.98,;17.01,-5.07,;18.02,-4.06,;19.4,-4.44,;19.76,-5.84,;21.14,-6.21,;18.75,-6.84,;19.1,-8.23,;17.36,-6.46,;16.57,-2.44,;16.55,-.9,;17.91,-3.2,;19.24,-2.41,;1.21,-5.29,;-.12,-4.51,;-1.46,-5.27,;-1.47,-6.82,;-.13,-7.6,;1.2,-6.83,;2.54,-7.61,;3.88,-6.85,;5.21,-7.62,;-2.82,-7.57,;-4.15,-6.79,;-5.5,-7.56,;-2.83,-9.12,;-4.18,-9.89,)| Show InChI InChI=1S/C52H63Cl2N5O9S2/c1-6-57(7-2)35-15-19-39-46(28-35)68-47-29-36(58(8-3)9-4)16-20-40(47)49(39)41-21-18-38(30-48(41)70(64,65)66)69(62,63)56-31-32-10-12-33(13-11-32)51(60)55-24-25-59-37-17-23-45(59)50(52(61)67-5)42(27-37)34-14-22-43(53)44(54)26-34/h14-16,18-22,26,28-30,32-33,37,42,45,50,56H,6-13,17,23-25,27,31H2,1-5H3,(H-,55,60,64,65,66)/t32-,33-,37?,42-,45?,50+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	627	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]dopamine from human NET expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50177768 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC[C@H]3CC[C@@H](CC3)C(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:28.32,41.56,42.47,wD:25.25,TLB:52:41:36:39.38,35:36:39.38:41.42.43,(9.23,-9.98,;7.89,-9.2,;7.9,-7.65,;9.25,-6.88,;10.59,-7.67,;6.57,-6.86,;6.58,-5.31,;5.23,-4.52,;3.89,-5.29,;2.56,-4.52,;2.56,-2.98,;3.9,-2.2,;3.9,-.66,;2.57,.11,;1.22,-.66,;1.22,-2.2,;-.11,-2.97,;-1.45,-3.74,;.65,-4.3,;-.89,-1.64,;2.57,1.65,;1.03,1.66,;4.11,1.66,;2.58,3.19,;3.92,3.95,;5.24,3.17,;5.23,1.63,;6.56,.86,;7.88,1.61,;7.92,3.15,;6.58,3.94,;9.21,.83,;9.19,-.71,;10.56,1.59,;11.87,.8,;11.86,-.74,;13.18,-1.53,;13.24,-4.06,;12.25,-4.78,;12.54,-3.33,;13.84,-2.62,;15.25,-3.22,;15.63,-4.69,;14.61,-3.98,;17.01,-5.07,;18.02,-4.06,;19.4,-4.44,;19.76,-5.84,;21.14,-6.21,;18.75,-6.84,;19.1,-8.23,;17.36,-6.46,;16.57,-2.44,;16.55,-.9,;17.91,-3.2,;19.24,-2.41,;1.21,-5.29,;-.12,-4.51,;-1.46,-5.27,;-1.47,-6.82,;-.13,-7.6,;1.2,-6.83,;2.54,-7.61,;3.88,-6.85,;5.21,-7.62,;-2.82,-7.57,;-4.15,-6.79,;-5.5,-7.56,;-2.83,-9.12,;-4.18,-9.89,)| Show InChI InChI=1S/C52H63Cl2N5O9S2/c1-6-57(7-2)35-15-19-39-46(28-35)68-47-29-36(58(8-3)9-4)16-20-40(47)49(39)41-21-18-38(30-48(41)70(64,65)66)69(62,63)56-31-32-10-12-33(13-11-32)51(60)55-24-25-59-37-17-23-45(59)50(52(61)67-5)42(27-37)34-14-22-43(53)44(54)26-34/h14-16,18-22,26,28-30,32-33,37,42,45,50,56H,6-13,17,23-25,27,31H2,1-5H3,(H-,55,60,64,65,66)/t32-,33-,37?,42-,45?,50+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	705	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]5HT from human SERT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50177766 (2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...) Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)c(Cl)c3)N4C)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:37.37,43.45,TLB:44:43:39.40:52,THB:35:37:39.40:52,(14.91,-13.52,;16.26,-12.74,;16.26,-11.19,;14.91,-10.41,;13.57,-11.19,;17.6,-10.42,;17.61,-8.86,;18.96,-8.08,;20.29,-8.87,;21.63,-8.11,;21.64,-6.57,;20.31,-5.78,;20.32,-4.23,;21.66,-3.48,;23,-4.26,;22.99,-5.8,;24.32,-6.58,;25.65,-7.36,;23.55,-7.91,;25.11,-5.26,;21.67,-1.93,;23.22,-1.94,;20.13,-1.92,;21.68,-.39,;20.34,.38,;19.01,-.39,;17.68,.37,;17.67,1.91,;16.34,2.68,;15,1.9,;15.01,.37,;13.67,2.67,;12.34,1.9,;11,2.66,;9.67,1.89,;8.33,2.65,;8.33,4.19,;7,1.88,;5.6,2.5,;4.29,1.8,;4,.35,;4.98,1.06,;6.36,1.13,;7.37,.41,;8.11,-.82,;9.54,-.79,;10.28,-2.01,;9.58,-3.28,;10.32,-4.5,;8.15,-3.3,;7.45,-4.55,;7.41,-2.07,;4.95,3.6,;4.57,4.98,;22.97,-8.88,;24.31,-8.12,;25.65,-8.89,;25.64,-10.44,;24.3,-11.21,;22.97,-10.43,;21.62,-11.2,;20.29,-10.42,;18.95,-11.19,;26.99,-11.21,;28.33,-10.44,;29.67,-11.21,;26.98,-12.76,;28.33,-13.54,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t33?,40-,43?,49+/m1/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.49E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute on Drug Abuse-Intramural Research Program Curated by ChEMBL					Assay Description Displacement of [3H]5HT from human SERT expressed in COS7 cells				J Med Chem 48: 7513-6 (2005) Article DOI: 10.1021/jm050431y BindingDB Entry DOI: 10.7270/Q27M07HM
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50383272 (CHEMBL2032375) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cncc(n1)-c1cccc(C=C2SC(O)=NC2=O)c1 |r,w:19.20,wU:4.7,wD:1.0,c:25,(23.62,-22.34,;23.63,-20.8,;24.96,-20.02,;24.96,-18.48,;23.62,-17.72,;22.29,-18.49,;22.29,-20.02,;23.62,-16.18,;22.28,-15.42,;20.95,-16.2,;19.61,-15.42,;19.61,-13.89,;20.95,-13.12,;22.28,-13.88,;20.95,-11.58,;19.61,-10.81,;19.61,-9.27,;20.94,-8.5,;22.28,-9.26,;23.61,-8.48,;24.94,-9.25,;24.92,-10.78,;26.38,-11.28,;26.84,-12.75,;27.3,-10.05,;26.42,-8.79,;26.91,-7.33,;22.28,-10.81,)| Show InChI InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/t14-,15-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluo...				J Med Chem 55: 2641-8 (2012) Article DOI: 10.1021/jm2014698 BindingDB Entry DOI: 10.7270/Q2Q2418B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50345259 (CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...) Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)| Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-2 (Homo sapiens (Human))	BDBM50345259 (CHEMBL1782530 | cis-7-(4-aminocyclohexylamino)-5-b...) Show SMILES N[C@H]1CC[C@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:4.7,1.0,(33.37,-17.22,;34.71,-16.45,;34.71,-14.91,;36.04,-14.15,;37.36,-14.92,;37.38,-16.46,;36.04,-17.22,;38.7,-14.15,;38.69,-12.61,;37.36,-11.84,;37.36,-10.3,;36.03,-9.53,;38.69,-9.53,;40.02,-10.29,;41.49,-9.81,;42.4,-11.05,;41.5,-12.3,;40.03,-11.83,;43.94,-11.04,;44.72,-12.37,;44.7,-9.7,)| Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323215 ((2S,3S)-N-((S)-1-(4-(5-(2-cyclohexylethyl)-1,2,4-o...) Show SMILES CC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(cc1)-c1noc(CCC2CCCCC2)n1 |r| Show InChI InChI=1S/C24H34N4O3/c1-2-19(26-24(30)22-20(29)14-15-25-22)17-9-11-18(12-10-17)23-27-21(31-28-23)13-8-16-6-4-3-5-7-16/h9-12,16,19-20,22,25,29H,2-8,13-15H2,1H3,(H,26,30)/t19-,20-,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50345260 (CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)| Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50345250 (5-bromo-7-(piperidin-4-ylmethylamino)benzofuran-2-...) Show SMILES OC(=O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1 Show InChI InChI=1S/C15H17BrN2O3/c16-11-5-10-6-13(15(19)20)21-14(10)12(7-11)18-8-9-1-3-17-4-2-9/h5-7,9,17-18H,1-4,8H2,(H,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	20	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323216 ((2S,3S)-N-((S)-1-(4-(5-(2-cyclohexylethyl)-1,2,4-o...) Show SMILES C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(cc1)-c1noc(CCC2CCCCC2)n1 |r| Show InChI InChI=1S/C23H32N4O3/c1-15(25-23(29)21-19(28)13-14-24-21)17-8-10-18(11-9-17)22-26-20(30-27-22)12-7-16-5-3-2-4-6-16/h8-11,15-16,19,21,24,28H,2-7,12-14H2,1H3,(H,25,29)/t15-,19-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-2 (Homo sapiens (Human))	BDBM50345245 (CHEMBL1782516 | trans-5-(6-(4-(aminomethyl)cyclohe...) Show SMILES NC[C@H]1CC[C@@H](CC1)Nc1cncc(n1)-c1ccc2oc(cc2c1)C(O)=O |r,wU:5.8,wD:2.1,(-10.87,-26.04,;-9.53,-25.27,;-8.19,-26.04,;-8.19,-27.58,;-6.85,-28.36,;-5.52,-27.57,;-5.53,-26.04,;-6.86,-25.28,;-4.19,-28.34,;-2.86,-27.56,;-2.86,-26.02,;-1.53,-25.25,;-.2,-26.02,;-.2,-27.56,;-1.53,-28.33,;1.13,-28.32,;1.13,-29.87,;2.46,-30.64,;3.8,-29.86,;5.26,-30.33,;6.16,-29.08,;5.25,-27.83,;3.79,-28.32,;2.46,-27.56,;7.7,-29.07,;8.48,-30.39,;8.46,-27.73,)| Show InChI InChI=1S/C20H22N4O3/c21-9-12-1-4-15(5-2-12)23-19-11-22-10-16(24-19)13-3-6-17-14(7-13)8-18(27-17)20(25)26/h3,6-8,10-12,15H,1-2,4-5,9,21H2,(H,23,24)(H,25,26)/t12-,15-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM26626 ((5Z)-5-{[3-(trifluoromethyl)phenyl]methylidene}-1,...) Show SMILES OC1=NC(=O)C(S1)=Cc1cccc(c1)C(F)(F)F |w:7.8,t:1| Show InChI InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-2-6(4-7)5-8-9(16)15-10(17)18-8/h1-5H,(H,15,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluo...				J Med Chem 55: 2641-8 (2012) Article DOI: 10.1021/jm2014698 BindingDB Entry DOI: 10.7270/Q2Q2418B
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323223 ((2S,3S)-N-(4-(5-(2-cyclohexylethyl)-1,2,4-oxadiazo...) Show SMILES O[C@H]1CCN[C@@H]1C(=O)NCc1ccc(cc1)-c1noc(CCC2CCCCC2)n1 |r| Show InChI InChI=1S/C22H30N4O3/c27-18-12-13-23-20(18)22(28)24-14-16-6-9-17(10-7-16)21-25-19(29-26-21)11-8-15-4-2-1-3-5-15/h6-7,9-10,15,18,20,23,27H,1-5,8,11-14H2,(H,24,28)/t18-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323219 ((2S,3S)-N-((S)-1-(4-(5-heptyl-1,2,4-oxadiazol-3-yl...) Show SMILES CCCCCCCc1nc(no1)-c1ccc(cc1)[C@H](CC)NC(=O)[C@H]1NCC[C@@H]1O |r| Show InChI InChI=1S/C23H34N4O3/c1-3-5-6-7-8-9-20-26-22(27-30-20)17-12-10-16(11-13-17)18(4-2)25-23(29)21-19(28)14-15-24-21/h10-13,18-19,21,24,28H,3-9,14-15H2,1-2H3,(H,25,29)/t18-,19-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50345253 (5-bromo-7-(2-(piperidin-4-yl)ethylamino)benzofuran...) Show SMILES OC(=O)c1cc2cc(Br)cc(NCCC3CCNCC3)c2o1 Show InChI InChI=1S/C16H19BrN2O3/c17-12-7-11-8-14(16(20)21)22-15(11)13(9-12)19-6-3-10-1-4-18-5-2-10/h7-10,18-19H,1-6H2,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323220 ((2S,3S)-N-((S)-1-(4-(5-heptyl-1,2,4-oxadiazol-3-yl...) Show SMILES CCCCCCCc1nc(no1)-c1ccc(cc1)[C@H](C)NC(=O)[C@H]1NCC[C@@H]1O |r| Show InChI InChI=1S/C22H32N4O3/c1-3-4-5-6-7-8-19-25-21(26-29-19)17-11-9-16(10-12-17)15(2)24-22(28)20-18(27)13-14-23-20/h9-12,15,18,20,23,27H,3-8,13-14H2,1-2H3,(H,24,28)/t15-,18-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323231 ((2S,3S)-N-(4-(5-hexyl-1,2,4-oxadiazol-3-yl)benzyl)...) Show SMILES CCCCCCc1nc(no1)-c1ccc(CNC(=O)[C@H]2NCC[C@@H]2O)cc1 |r| Show InChI InChI=1S/C20H28N4O3/c1-2-3-4-5-6-17-23-19(24-27-17)15-9-7-14(8-10-15)13-22-20(26)18-16(25)11-12-21-18/h7-10,16,18,21,25H,2-6,11-13H2,1H3,(H,22,26)/t16-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50299323 ((S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide ...) Show SMILES CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCO)cc1 |r| Show InChI InChI=1S/C18H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)20-18(22)17(19)13-14-21/h9-12,17,21H,2-8,13-14,19H2,1H3,(H,20,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of human sphingosine kinase 1 by off chip mobility shift assay				Bioorg Med Chem Lett 19: 6119-21 (2009) Article DOI: 10.1016/j.bmcl.2009.09.022 BindingDB Entry DOI: 10.7270/Q29Z94ZP
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50209188 (6-(2-Hydroxy-phenyl)-2-oxo-4-phenyl-1,2-dihydro-py...) Show SMILES Oc1ccccc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1 Show InChI InChI=1S/C18H12N2O2/c19-11-15-14(12-6-2-1-3-7-12)10-16(20-18(15)22)13-8-4-5-9-17(13)21/h1-10,21H,(H,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluo...				J Med Chem 55: 2641-8 (2012) Article DOI: 10.1021/jm2014698 BindingDB Entry DOI: 10.7270/Q2Q2418B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50345251 (5-bromo-7-(2-(piperidin-4-yl)ethoxy)benzofuran-2-c...) Show SMILES OC(=O)c1cc2cc(Br)cc(OCCC3CCNCC3)c2o1 Show InChI InChI=1S/C16H18BrNO4/c17-12-7-11-8-14(16(19)20)22-15(11)13(9-12)21-6-3-10-1-4-18-5-2-10/h7-10,18H,1-6H2,(H,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	51	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50345245 (CHEMBL1782516 | trans-5-(6-(4-(aminomethyl)cyclohe...) Show SMILES NC[C@H]1CC[C@@H](CC1)Nc1cncc(n1)-c1ccc2oc(cc2c1)C(O)=O |r,wU:5.8,wD:2.1,(-10.87,-26.04,;-9.53,-25.27,;-8.19,-26.04,;-8.19,-27.58,;-6.85,-28.36,;-5.52,-27.57,;-5.53,-26.04,;-6.86,-25.28,;-4.19,-28.34,;-2.86,-27.56,;-2.86,-26.02,;-1.53,-25.25,;-.2,-26.02,;-.2,-27.56,;-1.53,-28.33,;1.13,-28.32,;1.13,-29.87,;2.46,-30.64,;3.8,-29.86,;5.26,-30.33,;6.16,-29.08,;5.25,-27.83,;3.79,-28.32,;2.46,-27.56,;7.7,-29.07,;8.48,-30.39,;8.46,-27.73,)| Show InChI InChI=1S/C20H22N4O3/c21-9-12-1-4-15(5-2-12)23-19-11-22-10-16(24-19)13-3-6-17-14(7-13)8-18(27-17)20(25)26/h3,6-8,10-12,15H,1-2,4-5,9,21H2,(H,23,24)(H,25,26)/t12-,15-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-2 (Homo sapiens (Human))	BDBM50345242 (CHEMBL1782513 | trans-5-(6-(4-aminocyclohexylamino...) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cncc(n1)-c1ccc2oc(cc2c1)C(O)=O |r,wU:4.7,wD:1.0,(18.96,-16.61,;20.29,-17.38,;20.29,-18.92,;21.63,-19.69,;22.95,-18.91,;22.95,-17.38,;21.62,-16.61,;24.29,-19.68,;25.62,-18.9,;25.61,-17.36,;26.94,-16.59,;28.28,-17.36,;28.27,-18.9,;26.95,-19.66,;29.6,-19.66,;29.6,-21.21,;30.93,-21.98,;32.27,-21.2,;33.74,-21.67,;34.64,-20.41,;33.72,-19.17,;32.26,-19.66,;30.93,-18.89,;36.18,-20.41,;36.95,-21.73,;36.94,-19.07,)| Show InChI InChI=1S/C19H20N4O3/c20-13-2-4-14(5-3-13)22-18-10-21-9-15(23-18)11-1-6-16-12(7-11)8-17(26-16)19(24)25/h1,6-10,13-14H,2-5,20H2,(H,22,23)(H,24,25)/t13-,14-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50345255 (5-bromo-7-(2-(piperidin-4-yl)acetamido)benzofuran-...) Show SMILES OC(=O)c1cc2cc(Br)cc(NC(=O)CC3CCNCC3)c2o1 Show InChI InChI=1S/C16H17BrN2O4/c17-11-6-10-7-13(16(21)22)23-15(10)12(8-11)19-14(20)5-9-1-3-18-4-2-9/h6-9,18H,1-5H2,(H,19,20)(H,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	55	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323242 ((2S,3S)-N-((S)-1-(4-(5-(2-cyclopentylethyl)-1,2,4-...) Show SMILES CC[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(cc1)-c1noc(CCC2CCCC2)n1 |r| Show InChI InChI=1S/C23H32N4O3/c1-2-18(25-23(29)21-19(28)13-14-24-21)16-8-10-17(11-9-16)22-26-20(30-27-22)12-7-15-5-3-4-6-15/h8-11,15,18-19,21,24,28H,2-7,12-14H2,1H3,(H,25,29)/t18-,19-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	56	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM28394 ((2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2...) Show SMILES CN1CCCN(CC1)c1cncc(n1)-c1cccc(\C=C\C(O)=O)c1 Show InChI InChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	57	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim-1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate preincubated for 15 mins prior substrate addition measured after 45 mins by fluo...				J Med Chem 55: 2641-8 (2012) Article DOI: 10.1021/jm2014698 BindingDB Entry DOI: 10.7270/Q2Q2418B
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323217 ((2S,3S)-N-((S)-1-(4-(5-(2-cyclopentylethyl)-1,2,4-...) Show SMILES C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(cc1)-c1noc(CCC2CCCC2)n1 |r| Show InChI InChI=1S/C22H30N4O3/c1-14(24-22(28)20-18(27)12-13-23-20)16-7-9-17(10-8-16)21-25-19(29-26-21)11-6-15-4-2-3-5-15/h7-10,14-15,18,20,23,27H,2-6,11-13H2,1H3,(H,24,28)/t14-,18-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-1 (Homo sapiens (Human))	BDBM50345247 (5-bromo-7-(piperidin-4-ylmethoxy)benzofuran-2-carb...) Show SMILES OC(=O)c1cc2cc(Br)cc(OCC3CCNCC3)c2o1 Show InChI InChI=1S/C15H16BrNO4/c16-11-5-10-6-13(15(18)19)21-14(10)12(7-11)20-8-9-1-3-17-4-2-9/h5-7,9,17H,1-4,8H2,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323234 ((2S,3S)-N-(4-(3-heptyl-1,2,4-oxadiazol-5-yl)benzyl...) Show SMILES CCCCCCCc1noc(n1)-c1ccc(CNC(=O)[C@H]2NCC[C@@H]2O)cc1 |r| Show InChI InChI=1S/C21H30N4O3/c1-2-3-4-5-6-7-18-24-21(28-25-18)16-10-8-15(9-11-16)14-23-20(27)19-17(26)12-13-22-19/h8-11,17,19,22,26H,2-7,12-14H2,1H3,(H,23,27)/t17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50299328 ((2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-c...) Show SMILES CCCCCCCCc1ccc(NC(=O)[C@H]2NCC[C@@H]2O)cc1 |r| Show InChI InChI=1S/C19H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)21-19(23)18-17(22)13-14-20-18/h9-12,17-18,20,22H,2-8,13-14H2,1H3,(H,21,23)/t17-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50299328 ((2S,3S)-3-hydroxy-N-(4-octylphenyl)pyrrolidine-2-c...) Show SMILES CCCCCCCCc1ccc(NC(=O)[C@H]2NCC[C@@H]2O)cc1 |r| Show InChI InChI=1S/C19H30N2O2/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)21-19(23)18-17(22)13-14-20-18/h9-12,17-18,20,22H,2-8,13-14H2,1H3,(H,21,23)/t17-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of human sphingosine kinase 1 by off chip mobility shift assay				Bioorg Med Chem Lett 19: 6119-21 (2009) Article DOI: 10.1016/j.bmcl.2009.09.022 BindingDB Entry DOI: 10.7270/Q29Z94ZP
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase pim-2 (Homo sapiens (Human))	BDBM50345260 (CHEMBL1782531 | trans-7-(4-aminocyclohexylamino)-5...) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Br)cc2cc(oc12)C(O)=O |r,wU:1.0,wD:4.7,(48.98,-16.4,;50.31,-15.63,;50.32,-14.09,;51.64,-13.33,;52.97,-14.1,;52.98,-15.64,;51.64,-16.4,;54.3,-13.33,;54.3,-11.79,;52.96,-11.02,;52.97,-9.48,;51.63,-8.71,;54.29,-8.71,;55.63,-9.47,;57.09,-8.99,;58,-10.23,;57.1,-11.48,;55.64,-11.01,;59.54,-10.22,;60.32,-11.55,;60.3,-8.88,)| Show InChI InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corp. Curated by ChEMBL					Assay Description Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 mins by off-chip mobility shift method				Bioorg Med Chem Lett 21: 3050-6 (2011) Article DOI: 10.1016/j.bmcl.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZP46GG
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323240 ((2S,3S)-N-(4-(5-heptyl-1,2,4-oxadiazol-3-yl)benzyl...) Show SMILES CCCCCCCc1nc(no1)-c1ccc(CNC(=O)[C@H]2NCC[C@@H]2O)cc1 |r| Show InChI InChI=1S/C21H30N4O3/c1-2-3-4-5-6-7-18-24-20(25-28-18)16-10-8-15(9-11-16)14-23-21(27)19-17(26)12-13-22-19/h8-11,17,19,22,26H,2-7,12-14H2,1H3,(H,23,27)/t17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50323225 ((2S,3S)-N-(4-(5-(2-cyclopentylethyl)-1,2,4-oxadiaz...) Show SMILES O[C@H]1CCN[C@@H]1C(=O)NCc1ccc(cc1)-c1noc(CCC2CCCC2)n1 |r| Show InChI InChI=1S/C21H28N4O3/c26-17-11-12-22-19(17)21(27)23-13-15-5-8-16(9-6-15)20-24-18(28-25-20)10-7-14-3-1-2-4-14/h5-6,8-9,14,17,19,22,26H,1-4,7,10-13H2,(H,23,27)/t17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Genzyme Corporation Curated by ChEMBL					Assay Description Inhibition of sphingosine kinase 1				Bioorg Med Chem Lett 20: 4550-4 (2010) Article DOI: 10.1016/j.bmcl.2010.06.019 BindingDB Entry DOI: 10.7270/Q23T9HDT
					More data for this Ligand-Target Pair

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