Compile Data Set for Download or QSAR

Found 130 hits with Last Name = 'aurelio' and Initial = 'l'   

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
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50041978 (CHEMBL3134157) Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r| Show InChI InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK1 (unknown origin) using 5 uM of sphingosine as substrate				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50343835 ((S)-1-(4-(4-(3-(2-Cyclohexylethyl)phenyl)oxazol-2-...) Show SMILES NC(=N)[C@@H]1CCCN1C(=O)c1ccc(cc1)-c1nc(co1)-c1cccc(CCC2CCCCC2)c1 |r| Show InChI InChI=1S/C29H34N4O2/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31)/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK1 (unknown origin)				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50139650 (CHEMBL3546834 | US9688668, 50) Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@H]1CCCN1C(N)=N |r| Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of recombinant SK2 (unknown origin) expressed in Sf9 cells assessed as [33P]S1P formation using D-erythro sphingosine as substrate and gam...				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50343835 ((S)-1-(4-(4-(3-(2-Cyclohexylethyl)phenyl)oxazol-2-...) Show SMILES NC(=N)[C@@H]1CCCN1C(=O)c1ccc(cc1)-c1nc(co1)-c1cccc(CCC2CCCCC2)c1 |r| Show InChI InChI=1S/C29H34N4O2/c30-27(31)26-10-5-17-33(26)29(34)23-15-13-22(14-16-23)28-32-25(19-35-28)24-9-4-8-21(18-24)12-11-20-6-2-1-3-7-20/h4,8-9,13-16,18-20,26H,1-3,5-7,10-12,17H2,(H3,30,31)/t26-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK2 (unknown origin)				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50017016 (CHEMBL3287036) Show SMILES CCCCOc1ccc(CC\C=C2/SC(=O)N(CCN)C2=O)cc1 Show InChI InChI=1S/C18H24N2O3S/c1-2-3-13-23-15-9-7-14(8-10-15)5-4-6-16-17(21)20(12-11-19)18(22)24-16/h6-10H,2-5,11-13,19H2,1H3/b16-6-	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of recombinant SK2 (unknown origin) using sphingosine as substrate and gamma[32P]ATP by Lineweaver-Burk plot analysis				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50139649 (CHEMBL3764617) Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\C=N\c1ccccc1NS(=O)(=O)c1ccc(C)cc1 Show InChI InChI=1S/C27H25N3O4S2/c1-20-11-15-23(16-12-20)35(31,32)29-25-8-4-3-7-22(25)19-28-26-9-5-6-10-27(26)30-36(33,34)24-17-13-21(2)14-18-24/h3-19,29-30H,1-2H3/b28-19+	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	6.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human SK2 using D-erythro sphingosine as substrate and gamma[33P]ATP by Lineweaver-Burk plot analysis				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50312869 (4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...) Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK2 (unknown origin)				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50393642 (CHEMBL2158685) Show SMILES Clc1ccc(cc1)C12CC3CC(CC(C3)(C1)C(=O)NCc1ccncc1)C2 |TLB:14:9:26:15.13.12,14:13:8.9.10:26,THB:16:13:8:10.11.26,16:13:8.9.10:26,12:13:8:10.11.26,12:11:8:15.14.13| Show InChI InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK2 (unknown origin)				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50139650 (CHEMBL3546834 | US9688668, 50) Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@H]1CCCN1C(N)=N |r| Show InChI InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)19-24-20(27-25-19)18-10-8-15-26(18)21(22)23/h11-14,18H,2-10,15H2,1H3,(H3,22,23)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of recombinant SK1 (unknown origin) expressed in Sf9 cells assessed as [33P]S1P formation using D-erythro sphingosine as substrate and gam...				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50312869 (4-(4-(4-chlorophenyl)thiazol-2-ylamino)phenol | CH...) Show SMILES Oc1ccc(Nc2nc(cs2)-c2ccc(Cl)cc2)cc1 Show InChI InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK1 (unknown origin)				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50139649 (CHEMBL3764617) Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1\C=N\c1ccccc1NS(=O)(=O)c1ccc(C)cc1 Show InChI InChI=1S/C27H25N3O4S2/c1-20-11-15-23(16-12-20)35(31,32)29-25-8-4-3-7-22(25)19-28-26-9-5-6-10-27(26)30-36(33,34)24-17-13-21(2)14-18-24/h3-19,29-30H,1-2H3/b28-19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of human SK1 using D-erythro sphingosine as substrate and gamma[33P]ATP by Lineweaver-Burk plot analysis				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50041978 (CHEMBL3134157) Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r| Show InChI InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK1 (unknown origin) using 3 uM of sphingosine as substrate				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50139648 (CHEMBL3763321) Show SMILES OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(cs2)-c2cccc(c2)C(F)(F)F)cc1 |r| Show InChI InChI=1S/C24H26F3N3O2S/c25-24(26,27)18-5-1-4-17(11-18)22-15-33-23(29-22)28-19-8-6-16(7-9-19)3-2-10-30-13-21(32)12-20(30)14-31/h1,4-9,11,15,20-21,31-32H,2-3,10,12-14H2,(H,28,29)/t20-,21+/m1/s1	PDB UniProtKB/SwissProt 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
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK1 (unknown origin)				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50041978 (CHEMBL3134157) Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r| Show InChI InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of recombinant human SK2 assessed as production of [32P] S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gam...				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50139648 (CHEMBL3763321) Show SMILES OC[C@H]1C[C@H](O)CN1CCCc1ccc(Nc2nc(cs2)-c2cccc(c2)C(F)(F)F)cc1 |r| Show InChI InChI=1S/C24H26F3N3O2S/c25-24(26,27)18-5-1-4-17(11-18)22-15-33-23(29-22)28-19-8-6-16(7-9-19)3-2-10-30-13-21(32)12-20(30)14-31/h1,4-9,11,15,20-21,31-32H,2-3,10,12-14H2,(H,28,29)/t20-,21+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK2 (unknown origin)				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50041978 (CHEMBL3134157) Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r| Show InChI InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	387	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged human SK1 assessed as production of [32P]-S1P using 10 uM sphingosine as substrate by TLC method in presence of ...				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50139652 (CHEMBL3764032) Show SMILES Oc1ccc(Nc2nnc(o2)-c2ccc(I)cc2)cc1 Show InChI InChI=1S/C14H10IN3O2/c15-10-3-1-9(2-4-10)13-17-18-14(20-13)16-11-5-7-12(19)8-6-11/h1-8,19H,(H,16,18)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of recombinant human SK2 assessed as production of [32P] S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gam...				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50139651 (CHEMBL3763496) Show SMILES Clc1ccc(cc1)-c1nnc(NCc2ccncc2)o1 Show InChI InChI=1S/C14H11ClN4O/c15-12-3-1-11(2-4-12)13-18-19-14(20-13)17-9-10-5-7-16-8-6-10/h1-8H,9H2,(H,17,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged human SK1 assessed as production of [32P]-S1P using 10 uM sphingosine as substrate by TLC method in presence of ...				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50139651 (CHEMBL3763496) Show SMILES Clc1ccc(cc1)-c1nnc(NCc2ccncc2)o1 Show InChI InChI=1S/C14H11ClN4O/c15-12-3-1-11(2-4-12)13-18-19-14(20-13)17-9-10-5-7-16-8-6-10/h1-8H,9H2,(H,17,19)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of recombinant human SK2 assessed as production of [32P] S1P using 10 uM sphingosine as substrate by TLC method in presence of 100 uM [gam...				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50041978 (CHEMBL3134157) Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r| Show InChI InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK2 (unknown origin)				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50041978 (CHEMBL3134157) Show SMILES Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1 |r| Show InChI InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of SK1 (unknown origin)				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50139652 (CHEMBL3764032) Show SMILES Oc1ccc(Nc2nnc(o2)-c2ccc(I)cc2)cc1 Show InChI InChI=1S/C14H10IN3O2/c15-10-3-1-9(2-4-10)13-17-18-14(20-13)16-11-5-7-12(19)8-6-11/h1-8,19H,(H,16,18)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Inhibition of recombinant His-tagged human SK1 assessed as production of [32P]-S1P using 10 uM sphingosine as substrate by TLC method in presence of ...				J Med Chem 59: 965-84 (2016) Article DOI: 10.1021/acs.jmedchem.5b01439 BindingDB Entry DOI: 10.7270/Q2WW7KJH
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304462 (2-Amino-N-(3-chlorobenzyl)-6-methyl-4,5,6,7-tetrah...) Show SMILES CN1CCc2c(C1)sc(N)c2C(=O)NCc1cccc(Cl)c1 Show InChI InChI=1S/C16H18ClN3OS/c1-20-6-5-12-13(9-20)22-15(18)14(12)16(21)19-8-10-3-2-4-11(17)7-10/h2-4,7H,5-6,8-9,18H2,1H3,(H,19,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.32E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304463 (6-tert-Butyl 3-ethyl 2-amino-4,5-dihydrothieno[2,3...) Show SMILES CCOC(=O)c1c(N)sc2CN(CCc12)C(=O)OC(C)(C)C Show InChI InChI=1S/C15H22N2O4S/c1-5-20-13(18)11-9-6-7-17(8-10(9)22-12(11)16)14(19)21-15(2,3)4/h5-8,16H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.32E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304464 (2-Amino-N,6-dibenzyl-4,5,6,7-tetrahydrothieno[2,3-...) Show SMILES Nc1sc2CN(Cc3ccccc3)CCc2c1C(=O)NCc1ccccc1 Show InChI InChI=1S/C22H23N3OS/c23-21-20(22(26)24-13-16-7-3-1-4-8-16)18-11-12-25(15-19(18)27-21)14-17-9-5-2-6-10-17/h1-10H,11-15,23H2,(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.31E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304465 (2-Amino-6-(tert-butoxycarbonyl)-4,5,6,7-tetrahydro...) Show SMILES CC(C)(C)OC(=O)N1CCc2c(C1)sc(N)c2C(O)=O Show InChI InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-5-4-7-8(6-15)20-10(14)9(7)11(16)17/h4-6,14H2,1-3H3,(H,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.21E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304466 (2-Amino-N-benzyl-6-methyl-4,5,6,7-tetrahydrothieno...) Show SMILES CN1CCc2c(C1)sc(N)c2C(=O)NCc1ccccc1 Show InChI InChI=1S/C16H19N3OS/c1-19-8-7-12-13(10-19)21-15(17)14(12)16(20)18-9-11-5-3-2-4-6-11/h2-6H,7-10,17H2,1H3,(H,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304467 (CHEMBL595965 | Ethyl 2-amino-4,5,6,7-tetrahydrothi...) Show SMILES CCOC(=O)c1c(N)sc2CNCCc12 Show InChI InChI=1S/C10H14N2O2S/c1-2-14-10(13)8-6-3-4-12-5-7(6)15-9(8)11/h12H,2-5,11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.17E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304468 (2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]py...) Show SMILES CN1CCc2c(C1)sc(N)c2C(O)=O Show InChI InChI=1S/C9H12N2O2S/c1-11-3-2-5-6(4-11)14-8(10)7(5)9(12)13/h2-4,10H2,1H3,(H,12,13)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.16E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304469 (2-Amino-6-methyl-N'-phenyl-4,5,6,7-tetrahydrothien...) Show SMILES CN1CCc2c(C1)sc(N)c2C(=O)NNc1ccccc1 Show InChI InChI=1S/C15H18N4OS/c1-19-8-7-11-12(9-19)21-14(16)13(11)15(20)18-17-10-5-3-2-4-6-10/h2-6,17H,7-9,16H2,1H3,(H,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.15E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304470 (CHEMBL592943 | Ethyl 2-amino-6-benzyl-4,5,6,7-tetr...) Show SMILES CCOC(=O)c1c(N)sc2CN(Cc3ccccc3)CCc12 Show InChI InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.03E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304471 ((R)-Ethyl 2-amino-6-(2-(tert-butoxycarbonyl(methyl...) Show SMILES CCOC(=O)c1c(N)sc2CN(CCc12)C(=O)[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)OC(C)(C)C |r| Show InChI InChI=1S/C25H32ClN3O5S/c1-6-33-23(31)20-17-11-12-29(14-19(17)35-21(20)27)22(30)18(13-15-7-9-16(26)10-8-15)28(5)24(32)34-25(2,3)4/h7-10,18H,6,11-14,27H2,1-5H3/t18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	9.10E+3	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304472 (2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]py...) Show SMILES NC(=O)c1c(N)sc2CN(Cc3ccccc3)CCc12 Show InChI InChI=1S/C15H17N3OS/c16-14(19)13-11-6-7-18(9-12(11)20-15(13)17)8-10-4-2-1-3-5-10/h1-5H,6-9,17H2,(H2,16,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304473 (2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]py...) Show SMILES CN1CCc2c(C1)sc(N)c2C(N)=O Show InChI InChI=1S/C9H13N3OS/c1-12-3-2-5-6(4-12)14-9(11)7(5)8(10)13/h2-4,11H2,1H3,(H2,10,13)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304474 (2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]py...) Show SMILES CN1CCc2c(C1)sc(N)c2C#N Show InChI InChI=1S/C9H11N3S/c1-12-3-2-6-7(4-10)9(11)13-8(6)5-12/h2-3,5,11H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304475 (CHEMBL595295 | tert-Butyl 2-amino-3-cyano-4,5-dihy...) Show SMILES CC(C)(C)OC(=O)N1CCc2c(C1)sc(N)c2C#N Show InChI InChI=1S/C13H17N3O2S/c1-13(2,3)18-12(17)16-5-4-8-9(6-14)11(15)19-10(8)7-16/h4-5,7,15H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304476 (2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]py...) Show SMILES NNC(=O)c1c(N)sc2CN(Cc3ccccc3)CCc12 Show InChI InChI=1S/C15H18N4OS/c16-14-13(15(20)18-17)11-6-7-19(9-12(11)21-14)8-10-4-2-1-3-5-10/h1-5H,6-9,16-17H2,(H,18,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.90E+3	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304477 (2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]py...) Show SMILES Nc1sc2CN(Cc3ccccc3)CCc2c1C(O)=O Show InChI InChI=1S/C15H16N2O2S/c16-14-13(15(18)19)11-6-7-17(9-12(11)20-14)8-10-4-2-1-3-5-10/h1-5H,6-9,16H2,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304478 ((R)-Ethyl 2-amino-6-(2-(tert-butoxycarbonylamino)-...) Show SMILES CCOC(=O)c1c(N)sc2CN(CCc12)C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C37H41N3O5S2/c1-5-44-34(42)31-28-21-22-40(23-30(28)47-32(31)38)33(41)29(39-35(43)45-36(2,3)4)24-46-37(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,29H,5,21-24,38H2,1-4H3,(H,39,43)/t29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.90E+3	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304479 (2-Amino-6-benzyl-N'-phenyl-4,5,6,7-tetrahydrothien...) Show SMILES Nc1sc2CN(Cc3ccccc3)CCc2c1C(=O)NNc1ccccc1 Show InChI InChI=1S/C21H22N4OS/c22-20-19(21(26)24-23-16-9-5-2-6-10-16)17-11-12-25(14-18(17)27-20)13-15-7-3-1-4-8-15/h1-10,23H,11-14,22H2,(H,24,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.80E+3	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304480 ((S)-Ethyl 2-amino-6-(2-(tert-butoxycarbonylamino)-...) Show SMILES CCOC(=O)c1c(N)sc2CN(CCc12)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C24H31N3O5S/c1-5-31-22(29)19-16-11-12-27(14-18(16)33-20(19)25)21(28)17(13-15-9-7-6-8-10-15)26-23(30)32-24(2,3)4/h6-10,17H,5,11-14,25H2,1-4H3,(H,26,30)/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304481 (2-Amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]py...) Show SMILES CN1CCc2c(C1)sc(N)c2C(=O)NN Show InChI InChI=1S/C9H14N4OS/c1-13-3-2-5-6(4-13)15-8(10)7(5)9(14)12-11/h2-4,10-11H2,1H3,(H,12,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50080550 ((2-Amino-4,5-dimethyl-thiophen-3-yl)-(3-trifluorom...) Show SMILES Cc1sc(N)c(C(=O)c2cccc(c2)C(F)(F)F)c1C Show InChI InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	1.36E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304482 (2-Amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]py...) Show SMILES Nc1sc2CN(Cc3ccccc3)CCc2c1C#N Show InChI InChI=1S/C15H15N3S/c16-8-13-12-6-7-18(10-14(12)19-15(13)17)9-11-4-2-1-3-5-11/h1-5H,6-7,9-10,17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.52E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304483 (2-Amino-6-benzyl-N-(3-(trifluoromethyl)benzyl)-4,5...) Show SMILES Nc1sc2CN(Cc3ccccc3)CCc2c1C(=O)NCc1cccc(c1)C(F)(F)F Show InChI InChI=1S/C23H22F3N3OS/c24-23(25,26)17-8-4-7-16(11-17)12-28-22(30)20-18-9-10-29(14-19(18)31-21(20)27)13-15-5-2-1-3-6-15/h1-8,11H,9-10,12-14,27H2,(H,28,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.55E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50080545 ((2-Amino-6-benzyl-4,5,6,7-tetrahydro-thieno[2,3-c]...) Show SMILES Nc1sc2CN(Cc3ccccc3)CCc2c1C(=O)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H19ClN2OS/c22-16-8-6-15(7-9-16)20(25)19-17-10-11-24(13-18(17)26-21(19)23)12-14-4-2-1-3-5-14/h1-9H,10-13,23H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304484 (CHEMBL594791 | Ethyl 2-amino-6-methyl-4,5,6,7-tetr...) Show SMILES CCOC(=O)c1c(N)sc2CN(C)CCc12 Show InChI InChI=1S/C11H16N2O2S/c1-3-15-11(14)9-7-4-5-13(2)6-8(7)16-10(9)12/h3-6,12H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50304485 (2-Amino-6-benzyl-N-(3-chlorobenzyl)-4,5,6,7-tetrah...) Show SMILES Nc1sc2CN(Cc3ccccc3)CCc2c1C(=O)NCc1cccc(Cl)c1 Show InChI InChI=1S/C22H22ClN3OS/c23-17-8-4-7-16(11-17)12-25-22(27)20-18-9-10-26(14-19(18)28-21(20)24)13-15-5-2-1-3-6-15/h1-8,11H,9-10,12-14,24H2,(H,25,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a
Monash University (Parkville Campus) Curated by ChEMBL					Assay Description Allosteric modulatory activity at human adenosine A1 receptor expressed in CHOk1 cells assessed as drug level causing half maximal allosteric effect ...				Bioorg Med Chem 17: 7353-61 (2009) Article DOI: 10.1016/j.bmc.2009.08.024 BindingDB Entry DOI: 10.7270/Q2H9959W
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50263179 (CHEMBL4096796) Show SMILES Nc1ccc(s1)-c1cccc(c1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C27H33N7O5S/c28-20-9-8-19(40-20)16-6-5-7-17(12-16)26(38)30-11-4-2-1-3-10-29-24-21-25(32-14-31-24)34(15-33-21)27-23(37)22(36)18(13-35)39-27/h5-9,12,14-15,18,22-23,27,35-37H,1-4,10-11,13,28H2,(H,30,38)(H,29,31,32)/t18-,22-,23-,27-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	35	n/a	n/a	n/a	n/a
Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences , Monash University , Parkville , Victoria 3052 , Australia. Curated by ChEMBL					Assay Description Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4 dye-based fluorescence assay				J Med Chem 61: 2087-2103 (2018) Article DOI: 10.1021/acs.jmedchem.8b00047 BindingDB Entry DOI: 10.7270/Q21J9D7Z
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50263180 (CHEMBL4081224) Show SMILES Nc1cc(c(s1)-c1ccc(cc1)C(=O)NCCCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)-c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C34H36F3N7O5S/c35-34(36,37)22-7-5-6-21(14-22)23-15-25(38)50-29(23)19-8-10-20(11-9-19)32(48)40-13-4-2-1-3-12-39-30-26-31(42-17-41-30)44(18-43-26)33-28(47)27(46)24(16-45)49-33/h5-11,14-15,17-18,24,27-28,33,45-47H,1-4,12-13,16,38H2,(H,40,48)(H,39,41,42)/t24-,27-,28-,33-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	447	n/a	n/a	n/a	n/a
Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences , Monash University , Parkville , Victoria 3052 , Australia. Curated by ChEMBL					Assay Description Agonist activity at human A2BAR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 40 min...				J Med Chem 61: 2087-2103 (2018) Article DOI: 10.1021/acs.jmedchem.8b00047 BindingDB Entry DOI: 10.7270/Q21J9D7Z
					More data for this Ligand-Target Pair

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