Compile Data Set for Download or QSAR

Found 137 hits with Last Name = 'hamada' and Initial = 'n'   

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
Androgen receptor (Homo sapiens (Human))	BDBM18656 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM18656 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Rattus norvegicus (Rat))	BDBM18525 (Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...) Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair				3D Structure (crystal)
Androgen receptor (Homo sapiens (Human))	BDBM18525 (Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...) Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50175277 (CHEMBL3809675) Show SMILES Cl.CCCCCCCCCCCCc1ccc(cc1)-c1noc(n1)C1(CC1)C(N)=N Show InChI InChI=1S/C24H36N4O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21-27-23(29-28-21)24(17-18-24)22(25)26;/h13-16H,2-12,17-18H2,1H3,(H3,25,26);1H	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant human SphK1 expressed in baculovirus infected sf9 cells using D-erythro-sphingosine as substrate in presence of [gamma-33P]...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM174110 ((S)-2-(3-(4-octylphenyl)-1,2,4- oxadiazol-5-yl)aze...) Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCN1C(N)=N |r| Show InChI InChI=1S/C20H29N5O/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-23-19(26-24-18)17-13-14-25(17)20(21)22/h9-12,17H,2-8,13-14H2,1H3,(H3,21,22)/t17-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant human SphK2 expressed in baculovirus infected sf9 cells using D-erythro-sphingosine as substrate after 20 mins in presence ...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Progesterone receptor (Rattus norvegicus)	BDBM18656 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Progesterone receptor (Rattus norvegicus)	BDBM18525 (Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...) Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc.					Assay Description The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM174110 ((S)-2-(3-(4-octylphenyl)-1,2,4- oxadiazol-5-yl)aze...) Show SMILES CCCCCCCCc1ccc(cc1)-c1noc(n1)[C@@H]1CCN1C(N)=N |r| Show InChI InChI=1S/C20H29N5O/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-23-19(26-24-18)17-13-14-25(17)20(21)22/h9-12,17H,2-8,13-14H2,1H3,(H3,21,22)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase 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
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant human SphK1 expressed in baculovirus infected sf9 cells using D-erythro-sphingosine as substrate after 20 mins in presence ...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Mus musculus (Mouse))	BDBM50175277 (CHEMBL3809675) Show SMILES Cl.CCCCCCCCCCCCc1ccc(cc1)-c1noc(n1)C1(CC1)C(N)=N Show InChI InChI=1S/C24H36N4O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-15-20(16-14-19)21-27-23(29-28-21)24(17-18-24)22(25)26;/h13-16H,2-12,17-18H2,1H3,(H3,25,26);1H	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.41E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant mouse SphK2 expressed in baculovirus infected sf9 cells using D-erythro-sphingosine as substrate in presence of [gamma-33P]...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					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	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant C-terminal His6-tagged human SphK1 expressed in baculovirus infected sf21 cells using FITC-sphingosine as substrate after 1...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair				3D Structure (crystal)
C-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50375019 (CHEMBL258996) Show SMILES Fc1ccc2cc(CN3[C@H]4CC[C@H]3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1 |THB:16:14:8:10.11| Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)/t27-,28-/m0/s1	PDB Reactome pathway KEGG 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
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx				Bioorg Med Chem 16: 144-56 (2008) Article DOI: 10.1016/j.bmc.2007.10.003 BindingDB Entry DOI: 10.7270/Q2445NBG
					More data for this Ligand-Target Pair
Glycogen phosphorylase, liver form (Homo sapiens (Human))	BDBM35353 (indole-2-carboxamide derivative, 25e (R-isomer)) Show SMILES O[C@@H]1c2cc(F)c(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c(F)c2CCC1(F)F |r| Show InChI InChI=1S/C19H13ClF4N2O2/c20-9-1-2-13-8(5-9)6-14(25-13)18(28)26-16-12(21)7-11-10(15(16)22)3-4-19(23,24)17(11)27/h1-2,5-7,17,25,27H,3-4H2,(H,26,28)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	6.8	22
Astellas Pharma Inc.					Assay Description The activity of recombinant human liver GPa in the forward direction was measured by monitoring the production of NADPH. Enzyme activity was assayed...				Bioorg Med Chem 16: 10001-12 (2008) Article DOI: 10.1016/j.bmc.2008.10.021 BindingDB Entry DOI: 10.7270/Q2K072MF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50375019 (CHEMBL258996) Show SMILES Fc1ccc2cc(CN3[C@H]4CC[C@H]3CC(C4)NC(=O)c3ccccc3-c3ccccc3)ccc2c1 |THB:16:14:8:10.11| Show InChI InChI=1S/C31H29FN2O/c32-25-13-12-23-16-21(10-11-24(23)17-25)20-34-27-14-15-28(34)19-26(18-27)33-31(35)30-9-5-4-8-29(30)22-6-2-1-3-7-22/h1-13,16-17,26-28H,14-15,18-20H2,(H,33,35)/t27-,28-/m0/s1	PDB Reactome pathway KEGG 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
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx				Bioorg Med Chem 16: 144-56 (2008) Article DOI: 10.1016/j.bmc.2007.10.003 BindingDB Entry DOI: 10.7270/Q2445NBG
					More data for this Ligand-Target Pair
Glycogen phosphorylase, liver form (Homo sapiens (Human))	BDBM35351 (indole-2-carboxamide derivative, 25e) Show SMILES OC1c2cc(F)c(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c(F)c2CCC1(F)F Show InChI InChI=1S/C19H13ClF4N2O2/c20-9-1-2-13-8(5-9)6-14(25-13)18(28)26-16-12(21)7-11-10(15(16)22)3-4-19(23,24)17(11)27/h1-2,5-7,17,25,27H,3-4H2,(H,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	6.8	22
Astellas Pharma Inc.					Assay Description The activity of recombinant human liver GPa in the forward direction was measured by monitoring the production of NADPH. Enzyme activity was assayed...				Bioorg Med Chem 16: 10001-12 (2008) Article DOI: 10.1016/j.bmc.2008.10.021 BindingDB Entry DOI: 10.7270/Q2K072MF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50225349 (CHEMBL409830 | N-(1-((6-fluoronaphthalen-2-yl)meth...) Show SMILES Fc1ccc2cc(CN3CCC(CC3)NC(=O)c3ccccc3-c3ccccc3)ccc2c1 Show InChI InChI=1S/C29H27FN2O/c30-25-13-12-23-18-21(10-11-24(23)19-25)20-32-16-14-26(15-17-32)31-29(33)28-9-5-4-8-27(28)22-6-2-1-3-7-22/h1-13,18-19,26H,14-17,20H2,(H,31,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx				Bioorg Med Chem 16: 144-56 (2008) Article DOI: 10.1016/j.bmc.2007.10.003 BindingDB Entry DOI: 10.7270/Q2445NBG
					More data for this Ligand-Target Pair
Glycogen phosphorylase, liver form (Homo sapiens (Human))	BDBM35350 (indole-2-carboxamide derivative, 25d) Show SMILES OC1c2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c(F)c2CCC1(F)F Show InChI InChI=1S/C19H14ClF3N2O2/c20-10-1-3-13-9(7-10)8-15(24-13)18(27)25-14-4-2-12-11(16(14)21)5-6-19(22,23)17(12)26/h1-4,7-8,17,24,26H,5-6H2,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	6.8	22
Astellas Pharma Inc.					Assay Description The activity of recombinant human liver GPa in the forward direction was measured by monitoring the production of NADPH. Enzyme activity was assayed...				Bioorg Med Chem 16: 10001-12 (2008) Article DOI: 10.1016/j.bmc.2008.10.021 BindingDB Entry DOI: 10.7270/Q2K072MF
					More data for this Ligand-Target Pair
Glycogen phosphorylase, liver form (Homo sapiens (Human))	BDBM35349 (indole-2-carboxamide derivative, 25c) Show SMILES OC1c2cc(F)c(NC(=O)c3cc4cc(Cl)ccc4[nH]3)cc2CCC1(F)F Show InChI InChI=1S/C19H14ClF3N2O2/c20-11-1-2-14-10(5-11)7-16(24-14)18(27)25-15-6-9-3-4-19(22,23)17(26)12(9)8-13(15)21/h1-2,5-8,17,24,26H,3-4H2,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	6.8	22
Astellas Pharma Inc.					Assay Description The activity of recombinant human liver GPa in the forward direction was measured by monitoring the production of NADPH. Enzyme activity was assayed...				Bioorg Med Chem 16: 10001-12 (2008) Article DOI: 10.1016/j.bmc.2008.10.021 BindingDB Entry DOI: 10.7270/Q2K072MF
					More data for this Ligand-Target Pair
Glycogen phosphorylase, liver form (Homo sapiens (Human))	BDBM35345 (indole-2-carboxamide derivative, 15) Show SMILES OC1c2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)cc2CCC1(F)F Show InChI InChI=1S/C19H15ClF2N2O2/c20-12-1-4-15-11(7-12)9-16(24-15)18(26)23-13-2-3-14-10(8-13)5-6-19(21,22)17(14)25/h1-4,7-9,17,24-25H,5-6H2,(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	6.8	22
Astellas Pharma Inc.					Assay Description The activity of recombinant human liver GPa in the forward direction was measured by monitoring the production of NADPH. Enzyme activity was assayed...				Bioorg Med Chem 16: 10001-12 (2008) Article DOI: 10.1016/j.bmc.2008.10.021 BindingDB Entry DOI: 10.7270/Q2K072MF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50375015 (CHEMBL410041) Show SMILES Fc1ccc2cc(CN3CCC(CC3)NC(=O)c3ccccc3Oc3ccccc3)ccc2c1 Show InChI InChI=1S/C29H27FN2O2/c30-24-13-12-22-18-21(10-11-23(22)19-24)20-32-16-14-25(15-17-32)31-29(33)27-8-4-5-9-28(27)34-26-6-2-1-3-7-26/h1-13,18-19,25H,14-17,20H2,(H,31,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx				Bioorg Med Chem 16: 144-56 (2008) Article DOI: 10.1016/j.bmc.2007.10.003 BindingDB Entry DOI: 10.7270/Q2445NBG
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18656 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18636 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1cccnc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3N5O/c1-13-12-28(19(29)26-16-4-3-7-25-10-16)14(2)11-27(13)17-6-5-15(9-24)18(8-17)20(21,22)23/h3-8,10,13-14H,11-12H2,1-2H3,(H,26,29)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18645 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(C)nc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O/c1-13-4-6-17(10-26-13)27-20(30)29-12-14(2)28(11-15(29)3)18-7-5-16(9-25)19(8-18)21(22,23)24/h4-8,10,14-15H,11-12H2,1-3H3,(H,27,30)/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18637 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccncc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H20F3N5O/c1-13-12-28(19(29)26-16-5-7-25-8-6-16)14(2)11-27(13)17-4-3-15(10-24)18(9-17)20(21,22)23/h3-9,13-14H,11-12H2,1-2H3,(H,25,26,29)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Glycogen phosphorylase, liver form (Homo sapiens (Human))	BDBM35352 (indole-2-carboxamide derivative, 25e (S-isomer)) Show SMILES O[C@H]1c2cc(F)c(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c(F)c2CCC1(F)F |r| Show InChI InChI=1S/C19H13ClF4N2O2/c20-9-1-2-13-8(5-9)6-14(25-13)18(28)26-16-12(21)7-11-10(15(16)22)3-4-19(23,24)17(11)27/h1-2,5-7,17,25,27H,3-4H2,(H,26,28)/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	6.8	22
Astellas Pharma Inc.					Assay Description The activity of recombinant human liver GPa in the forward direction was measured by monitoring the production of NADPH. Enzyme activity was assayed...				Bioorg Med Chem 16: 10001-12 (2008) Article DOI: 10.1016/j.bmc.2008.10.021 BindingDB Entry DOI: 10.7270/Q2K072MF
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18649 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(6...) Show SMILES COc1ccc(NC(=O)N2C[C@H](C)N(C[C@H]2C)c2ccc(C#N)c(c2)C(F)(F)F)cn1 |r| Show InChI InChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-5-7-19(31-3)26-10-16)14(2)11-28(13)17-6-4-15(9-25)18(8-17)21(22,23)24/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18646 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2...) Show SMILES COc1ncccc1NC(=O)N1C[C@H](C)N(C[C@H]1C)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-18-5-4-8-26-19(18)31-3)14(2)11-28(13)16-7-6-15(10-25)17(9-16)21(22,23)24/h4-9,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18654 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(6...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C#N)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F3N6O/c1-13-12-30(20(31)28-17-5-4-16(9-26)27-10-17)14(2)11-29(13)18-6-3-15(8-25)19(7-18)21(22,23)24/h3-7,10,13-14H,11-12H2,1-2H3,(H,28,31)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18634 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(F)cc1F)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H19F5N4O/c1-12-11-30(20(31)28-19-6-4-15(22)7-18(19)23)13(2)10-29(12)16-5-3-14(9-27)17(8-16)21(24,25)26/h3-8,12-13H,10-11H2,1-2H3,(H,28,31)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18655 (4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl...) Show SMILES CC1CN(C(C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50251418 (CHEMBL4075031) Show SMILES N[C@@H]1CO[C@@H](CCCCCCCCCCOCC2CCCCC2)[C@H]1O |r| Show InChI InChI=1S/C21H41NO3/c22-19-17-25-20(21(19)23)14-10-5-3-1-2-4-6-11-15-24-16-18-12-8-7-9-13-18/h18-21,23H,1-17,22H2/t19-,20+,21+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as subst...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18650 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES CSc1ccc(NC(=O)N2C[C@H](C)N(C[C@H]2C)c2ccc(C#N)c(c2)C(F)(F)F)cn1 |r| Show InChI InChI=1S/C21H22F3N5OS/c1-13-12-29(20(30)27-16-5-7-19(31-3)26-10-16)14(2)11-28(13)17-6-4-15(9-25)18(8-17)21(22,23)24/h4-8,10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50251418 (CHEMBL4075031) Show SMILES N[C@@H]1CO[C@@H](CCCCCCCCCCOCC2CCCCC2)[C@H]1O |r| Show InChI InChI=1S/C21H41NO3/c22-19-17-25-20(21(19)23)14-10-5-3-1-2-4-6-11-15-24-16-18-12-8-7-9-13-18/h18-21,23H,1-17,22H2/t19-,20+,21+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as subst...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18644 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1cncc(C)c1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O/c1-13-6-17(10-26-9-13)27-20(30)29-12-14(2)28(11-15(29)3)18-5-4-16(8-25)19(7-18)21(22,23)24/h4-7,9-10,14-15H,11-12H2,1-3H3,(H,27,30)/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Glycogen phosphorylase, liver form (Homo sapiens (Human))	BDBM35339 (indole-2-carboxamide derivative, 5b) Show SMILES OC1CCCc2cc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc12 Show InChI InChI=1S/C19H17ClN2O2/c20-13-4-7-16-12(8-13)10-17(22-16)19(24)21-14-5-6-15-11(9-14)2-1-3-18(15)23/h4-10,18,22-23H,1-3H2,(H,21,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	320	n/a	n/a	n/a	n/a	6.8	22
Astellas Pharma Inc.					Assay Description The activity of recombinant human liver GPa in the forward direction was measured by monitoring the production of NADPH. Enzyme activity was assayed...				Bioorg Med Chem 16: 10001-12 (2008) Article DOI: 10.1016/j.bmc.2008.10.021 BindingDB Entry DOI: 10.7270/Q2K072MF
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18643 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1cnccc1C)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O/c1-13-6-7-26-10-19(13)27-20(30)29-12-14(2)28(11-15(29)3)17-5-4-16(9-25)18(8-17)21(22,23)24/h4-8,10,14-15H,11-12H2,1-3H3,(H,27,30)/t14-,15+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					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	360	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of human recombinant C-terminal His6 tagged SphK2 expressed in baculovirus infected sf21 cells using FITC-sphingosine as substrate after 1...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18659 ((2R,5S)-N-(6-aminopyridin-3-yl)-4-[4-cyano-3-(trif...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(N)nc1)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C20H21F3N6O/c1-12-11-29(19(30)27-15-4-6-18(25)26-9-15)13(2)10-28(12)16-5-3-14(8-24)17(7-16)20(21,22)23/h3-7,9,12-13H,10-11H2,1-2H3,(H2,25,26)(H,27,30)/t12-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50251433 (CHEMBL4076550) Show SMILES N[C@@H]1CO[C@@H](CCCCCCCCCCCOCC2CCCCC2)[C@H]1O |r| Show InChI InChI=1S/C22H43NO3/c23-20-18-26-21(22(20)24)15-11-6-4-2-1-3-5-7-12-16-25-17-19-13-9-8-10-14-19/h19-22,24H,1-18,23H2/t20-,21+,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	380	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as subst...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Sphingosine kinase 1 (Homo sapiens (Human))	BDBM50251435 (CHEMBL4081791) Show SMILES CCCCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1 |r| Show InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)15-16-21-22(24)20(23)17-25-21/h11-14,20-22,24H,2-10,15-17,23H2,1H3/t20-,21+,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as subst...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Glycogen phosphorylase, liver form (Homo sapiens (Human))	BDBM35338 (indole-2-carboxamide derivative, 3) Show SMILES OC1CCc2cc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc12 Show InChI InChI=1S/C18H15ClN2O2/c19-12-2-5-15-11(7-12)9-16(21-15)18(23)20-13-3-4-14-10(8-13)1-6-17(14)22/h2-5,7-9,17,21-22H,1,6H2,(H,20,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	6.8	22
Astellas Pharma Inc.					Assay Description The activity of recombinant human liver GPa in the forward direction was measured by monitoring the production of NADPH. Enzyme activity was assayed...				Bioorg Med Chem 16: 10001-12 (2008) Article DOI: 10.1016/j.bmc.2008.10.021 BindingDB Entry DOI: 10.7270/Q2K072MF
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18648 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(5...) Show SMILES COc1cncc(NC(=O)N2C[C@H](C)N(C[C@H]2C)c2ccc(C#N)c(c2)C(F)(F)F)c1 |r| Show InChI InChI=1S/C21H22F3N5O2/c1-13-12-29(20(30)27-16-6-18(31-3)10-26-9-16)14(2)11-28(13)17-5-4-15(8-25)19(7-17)21(22,23)24/h4-7,9-10,13-14H,11-12H2,1-3H3,(H,27,30)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	440	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50251419 (CHEMBL4101713) Show SMILES N[C@@H]1CO[C@@H](CCCCCCCCCOCC2CCCCC2)[C@H]1O |r| Show InChI InChI=1S/C20H39NO3/c21-18-16-24-19(20(18)22)13-9-4-2-1-3-5-10-14-23-15-17-11-7-6-8-12-17/h17-20,22H,1-16,21H2/t18-,19+,20+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as subst...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18652 (N-Arylpiperazine-1-carboxamide Derivative, 30 | me...) Show SMILES COC(=O)c1ccc(NC(=O)N2C[C@H](C)N(C[C@H]2C)c2ccc(C#N)c(c2)C(F)(F)F)cn1 |r| Show InChI InChI=1S/C22H22F3N5O3/c1-13-12-30(21(32)28-16-5-7-19(27-10-16)20(31)33-3)14(2)11-29(13)17-6-4-15(9-26)18(8-17)22(23,24)25/h4-8,10,13-14H,11-12H2,1-3H3,(H,28,32)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	470	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18653 ((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(6...) Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(C)=O)c1ccc(C#N)c(c1)C(F)(F)F |r| Show InChI InChI=1S/C22H22F3N5O2/c1-13-12-30(21(32)28-17-5-7-20(15(3)31)27-10-17)14(2)11-29(13)18-6-4-16(9-26)19(8-18)22(23,24)25/h4-8,10,13-14H,11-12H2,1-3H3,(H,28,32)/t13-,14+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	7.8	n/a
Astellas Pharma Inc.					Assay Description Activities of the test compounds to inhibit androgen receptor mediated transcription induced by DHT were evaluated using stable transfected AR/CHO#3 ...				J Med Chem 49: 716-26 (2006) Article DOI: 10.1021/jm050293c BindingDB Entry DOI: 10.7270/Q2P84952
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50251403 (CHEMBL4098301) Show SMILES CCCCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1 |r| Show InChI InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-19-20(22)18(21)15-23-19/h9-12,18-20,22H,2-8,13-15,21H2,1H3/t18-,19+,20+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as subst...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
Glycogen phosphorylase, liver form (Homo sapiens (Human))	BDBM35348 (indole-2-carboxamide derivative, 25b) Show SMILES COc1c(NC(=O)c2cc3cc(Cl)ccc3[nH]2)ccc2C(O)C(F)(F)CCc12 Show InChI InChI=1S/C20H17ClF2N2O3/c1-28-17-12-6-7-20(22,23)18(26)13(12)3-5-15(17)25-19(27)16-9-10-8-11(21)2-4-14(10)24-16/h2-5,8-9,18,24,26H,6-7H2,1H3,(H,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	6.8	22
Astellas Pharma Inc.					Assay Description The activity of recombinant human liver GPa in the forward direction was measured by monitoring the production of NADPH. Enzyme activity was assayed...				Bioorg Med Chem 16: 10001-12 (2008) Article DOI: 10.1016/j.bmc.2008.10.021 BindingDB Entry DOI: 10.7270/Q2K072MF
					More data for this Ligand-Target Pair
C-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50375014 (CHEMBL408368) Show SMILES Fc1ccc2cc(CN3CCC(CC3)NCc3ccccc3)ccc2c1 Show InChI InChI=1S/C23H25FN2/c24-22-9-8-20-14-19(6-7-21(20)15-22)17-26-12-10-23(11-13-26)25-16-18-4-2-1-3-5-18/h1-9,14-15,23,25H,10-13,16-17H2	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx				Bioorg Med Chem 16: 144-56 (2008) Article DOI: 10.1016/j.bmc.2007.10.003 BindingDB Entry DOI: 10.7270/Q2445NBG
					More data for this Ligand-Target Pair
Sphingosine kinase 2 (Homo sapiens (Human))	BDBM50251394 (CHEMBL1819205) Show SMILES CCCCCCCCCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O |r| Show InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(20)16(19)15-21-17/h16-18,20H,2-15,19H2,1H3/t16-,17+,18+/m1/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a	n/a
Graduate School of Pharmaceutical Sciences, Kyoto University, Sakyo-ku, Kyoto 606-8501, Japan. Electronic address: hohno@pharm.kyoto-u.ac.jp. Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as subst...				Bioorg Med Chem 25: 3046-3052 (2017) Article DOI: 10.1016/j.bmc.2017.03.059 BindingDB Entry DOI: 10.7270/Q2XD144Z
					More data for this Ligand-Target Pair
C-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50225353 (4-fluoro-N-(1-((6-fluoronaphthalen-2-yl)methyl)pip...) Show SMILES Fc1ccc(cc1)C(=O)NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1 Show InChI InChI=1S/C23H22F2N2O/c24-20-6-3-17(4-7-20)23(28)26-22-9-11-27(12-10-22)15-16-1-2-19-14-21(25)8-5-18(19)13-16/h1-8,13-14,22H,9-12,15H2,(H,26,28)	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	640	n/a	n/a	n/a	n/a	n/a	n/a
Astellas Pharma Inc. Curated by ChEMBL					Assay Description Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx				Bioorg Med Chem 16: 144-56 (2008) Article DOI: 10.1016/j.bmc.2007.10.003 BindingDB Entry DOI: 10.7270/Q2445NBG
					More data for this Ligand-Target Pair

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