Compile Data Set for Download or QSAR

Found 405 hits with Last Name = 'nakanishi' and Initial = 'i'   

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
Adenosine deaminase (Homo sapiens (Human))	BDBM22925 ((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17| Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.0330	-59.2	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22947 (1-[(2R)-4-{5-[3-(4-chlorophenyl)propoxy]-1-methyl-...) Show SMILES Cn1cc(CC[C@H](CO)n2cnc(c2)C(N)=O)c2cc(OCCCc3ccc(Cl)cc3)ccc12 |r| Show InChI InChI=1S/C26H29ClN4O3/c1-30-14-19(6-9-21(16-32)31-15-24(26(28)33)29-17-31)23-13-22(10-11-25(23)30)34-12-2-3-18-4-7-20(27)8-5-18/h4-5,7-8,10-11,13-15,17,21,32H,2-3,6,9,12,16H2,1H3,(H2,28,33)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.90	-47.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22937 (1-[(2R)-4-{6-[(benzylcarbamoyl)amino]-1H-indol-1-y...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(NC(=O)NCc3ccccc3)cc12 |r| Show InChI InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	7.5	-45.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22920 (1-[(2R)-1-hydroxy-4-{6-[3-(1-methyl-1H-1,3-benzodi...) Show SMILES Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)nc2ccccc12 |r| Show InChI InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	7.70	-45.8	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 2728-31 (2004) Article DOI: 10.1021/jm0499559 BindingDB Entry DOI: 10.7270/Q22F7KQT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22920 (1-[(2R)-1-hydroxy-4-{6-[3-(1-methyl-1H-1,3-benzodi...) Show SMILES Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)nc2ccccc12 |r| Show InChI InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	7.70	-45.8	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Am Chem Soc 126: 34-5 (2004) Article DOI: 10.1021/ja038606l BindingDB Entry DOI: 10.7270/Q2FQ9TWW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22920 (1-[(2R)-1-hydroxy-4-{6-[3-(1-methyl-1H-1,3-benzodi...) Show SMILES Cn1c(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)nc2ccccc12 |r| Show InChI InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	7.70	-45.8	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22950 (1-[(3R,4S)-4-hydroxy-1-(naphthalen-2-yloxy)pentan-...) Show SMILES C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(c1)C(N)=O |r| Show InChI InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	9.80	-45.3	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 2728-31 (2004) Article DOI: 10.1021/jm0499559 BindingDB Entry DOI: 10.7270/Q22F7KQT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22948 (1-[(1R,2S)-2-hydroxy-1-(2-naphthalen-1-ylethyl)pro...) Show SMILES C[C@H](O)[C@@H](CCc1cccc2ccccc12)n1cnc(c1)C(N)=O |r| Show InChI InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	11	-45.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 2728-31 (2004) Article DOI: 10.1021/jm0499559 BindingDB Entry DOI: 10.7270/Q22F7KQT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22931 (1-[(2R)-1-hydroxy-4-[6-(5-phenylpentanamido)-1H-in...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(NC(=O)CCCCc3ccccc3)cc12 |r| Show InChI InChI=1S/C27H31N5O3/c28-27(35)24-17-32(19-29-24)23(18-33)13-15-31-14-12-21-10-11-22(16-25(21)31)30-26(34)9-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-12,14,16-17,19,23,33H,4-5,8-9,13,15,18H2,(H2,28,35)(H,30,34)/t23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	11	-45.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22939 (1-[(2R)-1-hydroxy-4-[6-(4-phenylbutoxy)-1H-indol-1...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(OCCCCc3ccccc3)cc12 |r| Show InChI InChI=1S/C26H30N4O3/c27-26(32)24-17-30(19-28-24)22(18-31)12-14-29-13-11-21-9-10-23(16-25(21)29)33-15-5-4-8-20-6-2-1-3-7-20/h1-3,6-7,9-11,13,16-17,19,22,31H,4-5,8,12,14-15,18H2,(H2,27,32)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12	-44.8	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22942 (1-[(2R)-4-{6-[3-(4-chlorophenyl)propoxy]-1H-indol-...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(OCCCc3ccc(Cl)cc3)cc12 |r| Show InChI InChI=1S/C25H27ClN4O3/c26-20-6-3-18(4-7-20)2-1-13-33-22-8-5-19-9-11-29(24(19)14-22)12-10-21(16-31)30-15-23(25(27)32)28-17-30/h3-9,11,14-15,17,21,31H,1-2,10,12-13,16H2,(H2,27,32)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	-44.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22946 (1-[(2R)-4-[5-(hexyloxy)-1-methyl-1H-indol-3-yl]-1-...) Show SMILES CCCCCCOc1ccc2n(C)cc(CC[C@H](CO)n3cnc(c3)C(N)=O)c2c1 |r| Show InChI InChI=1S/C23H32N4O3/c1-3-4-5-6-11-30-19-9-10-22-20(12-19)17(13-26(22)2)7-8-18(15-28)27-14-21(23(24)29)25-16-27/h9-10,12-14,16,18,28H,3-8,11,15H2,1-2H3,(H2,24,29)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	13	-44.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22949 (1-[(3R,4S)-1-(2,3-dichlorophenyl)-4-hydroxypentan-...) Show SMILES C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(c1)C(N)=O |r| Show InChI InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	MMDB PDB Article PubMed	13	-44.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 2728-31 (2004) Article DOI: 10.1021/jm0499559 BindingDB Entry DOI: 10.7270/Q22F7KQT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22930 (1-[(2R)-1-hydroxy-4-[6-(4-phenylbutanamido)-1H-ind...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(NC(=O)CCCc3ccccc3)cc12 |r| Show InChI InChI=1S/C26H29N5O3/c27-26(34)23-16-31(18-28-23)22(17-32)12-14-30-13-11-20-9-10-21(15-24(20)30)29-25(33)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-11,13,15-16,18,22,32H,4,7-8,12,14,17H2,(H2,27,34)(H,29,33)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	16	-44.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22938 (1-[(2R)-1-hydroxy-4-[6-(3-phenylpropoxy)-1H-indol-...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(OCCCc3ccccc3)cc12 |r| Show InChI InChI=1S/C25H28N4O3/c26-25(31)23-16-29(18-27-23)21(17-30)11-13-28-12-10-20-8-9-22(15-24(20)28)32-14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-10,12,15-16,18,21,30H,4,7,11,13-14,17H2,(H2,26,31)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	17	-43.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22936 (1-[(2R)-1-hydroxy-4-{6-[3-(pyridin-3-yl)propanamid...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(NC(=O)CCc3cccnc3)cc12 |r| Show InChI InChI=1S/C24H26N6O3/c25-24(33)21-14-30(16-27-21)20(15-31)8-11-29-10-7-18-4-5-19(12-22(18)29)28-23(32)6-3-17-2-1-9-26-13-17/h1-2,4-5,7,9-10,12-14,16,20,31H,3,6,8,11,15H2,(H2,25,33)(H,28,32)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	17	-43.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22928 (1-[(2R)-4-(6-hexanamido-1H-indol-1-yl)-1-hydroxybu...) Show SMILES CCCCCC(=O)Nc1ccc2ccn(CC[C@H](CO)n3cnc(c3)C(N)=O)c2c1 |r| Show InChI InChI=1S/C22H29N5O3/c1-2-3-4-5-21(29)25-17-7-6-16-8-10-26(20(16)12-17)11-9-18(14-28)27-13-19(22(23)30)24-15-27/h6-8,10,12-13,15,18,28H,2-5,9,11,14H2,1H3,(H2,23,30)(H,25,29)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	24	-43.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22945 (1-[(2R)-1-hydroxy-4-[1-methyl-5-(3-phenylpropoxy)-...) Show SMILES Cn1cc(CC[C@H](CO)n2cnc(c2)C(N)=O)c2cc(OCCCc3ccccc3)ccc12 |r| Show InChI InChI=1S/C26H30N4O3/c1-29-15-20(9-10-21(17-31)30-16-24(26(27)32)28-18-30)23-14-22(11-12-25(23)29)33-13-5-8-19-6-3-2-4-7-19/h2-4,6-7,11-12,14-16,18,21,31H,5,8-10,13,17H2,1H3,(H2,27,32)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	26	-42.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22929 (1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)-1H-in...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(NC(=O)CCc3ccccc3)cc12 |r| Show InChI InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	30	-42.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22935 (1-[(2R)-1-hydroxy-4-{6-[4-(4-methylphenyl)butanami...) Show SMILES Cc1ccc(CCCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)cc1 |r| Show InChI InChI=1S/C27H31N5O3/c1-19-5-7-20(8-6-19)3-2-4-26(34)30-22-10-9-21-11-13-31(25(21)15-22)14-12-23(17-33)32-16-24(27(28)35)29-18-32/h5-11,13,15-16,18,23,33H,2-4,12,14,17H2,1H3,(H2,28,35)(H,30,34)/t23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	34	-42.2	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22926 (3-(6-amino-9H-purin-9-yl)nonan-2-ol | EHNA | Eryth...) Show SMILES CCCCCCC(C(C)O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	37	-42.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22933 (1-[(2R)-1-hydroxy-4-{6-[3-(4-methylphenyl)propanam...) Show SMILES Cc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)cc1 |r| Show InChI InChI=1S/C26H29N5O3/c1-18-2-4-19(5-3-18)6-9-25(33)29-21-8-7-20-10-12-30(24(20)14-21)13-11-22(16-32)31-15-23(26(27)34)28-17-31/h2-5,7-8,10,12,14-15,17,22,32H,6,9,11,13,16H2,1H3,(H2,27,34)(H,29,33)/t22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	38	-41.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
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
Adenosine deaminase (Homo sapiens (Human))	BDBM22940 (1-[(2R)-4-[6-(hexyloxy)-1H-indol-1-yl]-1-hydroxybu...) Show SMILES CCCCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(c3)C(N)=O)c2c1 |r| Show InChI InChI=1S/C22H30N4O3/c1-2-3-4-5-12-29-19-7-6-17-8-10-25(21(17)13-19)11-9-18(15-27)26-14-20(22(23)28)24-16-26/h6-8,10,13-14,16,18,27H,2-5,9,11-12,15H2,1H3,(H2,23,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	55	-41.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22934 (1-[(2R)-1-hydroxy-4-{6-[3-(4-methoxyphenyl)propana...) Show SMILES COc1ccc(CCC(=O)Nc2ccc3ccn(CC[C@H](CO)n4cnc(c4)C(N)=O)c3c2)cc1 |r| Show InChI InChI=1S/C26H29N5O4/c1-35-22-7-2-18(3-8-22)4-9-25(33)29-20-6-5-19-10-12-30(24(19)14-20)13-11-21(16-32)31-15-23(26(27)34)28-17-31/h2-3,5-8,10,12,14-15,17,21,32H,4,9,11,13,16H2,1H3,(H2,27,34)(H,29,33)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	57	-40.9	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22932 (1-[(2R)-1-hydroxy-4-[6-(6-phenylhexanamido)-1H-ind...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(NC(=O)CCCCCc3ccccc3)cc12 |r| Show InChI InChI=1S/C28H33N5O3/c29-28(36)25-18-33(20-30-25)24(19-34)14-16-32-15-13-22-11-12-23(17-26(22)32)31-27(35)10-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,11-13,15,17-18,20,24,34H,2,5-6,9-10,14,16,19H2,(H2,29,36)(H,31,35)/t24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	91	-39.8	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Maltase-glucoamylase (Homo sapiens (Human))	BDBM50330955 ((1S,2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymeth...) Show SMILES OC[C@H](OS([O-])(=O)=O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO |r| Show InChI InChI=1S/C9H18O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2/t5-,6-,7+,8-,9+,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human maltase-glucoamylase using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 35 mins by microtiter pla...				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127751 BindingDB Entry DOI: 10.7270/Q22B92NF
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22941 (1-[(2R)-4-(6-butoxy-1H-indol-1-yl)-1-hydroxybutan-...) Show SMILES CCCCOc1ccc2ccn(CC[C@H](CO)n3cnc(c3)C(N)=O)c2c1 |r| Show InChI InChI=1S/C20H26N4O3/c1-2-3-10-27-17-5-4-15-6-8-23(19(15)11-17)9-7-16(13-25)24-12-18(20(21)26)22-14-24/h4-6,8,11-12,14,16,25H,2-3,7,9-10,13H2,1H3,(H2,21,26)/t16-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	240	-37.4	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22919 (1-[1-hydroxy-4-(naphthalen-1-yl)butan-2-yl]-1H-imi...) Show SMILES NC(=O)c1cn(cn1)C(CO)CCc1cccc2ccccc12 Show InChI InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	680	-34.8	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Am Chem Soc 126: 34-5 (2004) Article DOI: 10.1021/ja038606l BindingDB Entry DOI: 10.7270/Q2FQ9TWW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22918 (2-(4-{5-[(1H-1,3-benzodiazol-2-ylamino)methyl]thio...) Show SMILES NC(N)=Nc1nc(cs1)-c1ccc(CNc2nc3ccccc3[nH]2)s1 |(6.29,.5,;7.62,1.27,;8.95,.5,;7.62,2.81,;6.27,3.55,;4.88,2.89,;3.82,4.01,;4.56,5.36,;6.07,5.08,;2.28,4.01,;1.16,5.06,;-.19,4.32,;.09,2.81,;-1.24,2.04,;-2.57,2.81,;-3.91,2.04,;-4.38,.58,;-5.92,.58,;-6.95,-.57,;-8.46,-.25,;-8.94,1.22,;-7.91,2.36,;-6.4,2.04,;-5.15,2.95,;1.62,2.62,)| Show InChI InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	1.20E+3	-33.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Am Chem Soc 126: 34-5 (2004) Article DOI: 10.1021/ja038606l BindingDB Entry DOI: 10.7270/Q2FQ9TWW
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
Adenosine deaminase (Homo sapiens (Human))	BDBM22927 (1-[(2R)-4-(6-acetamido-1H-indol-1-yl)-1-hydroxybut...) Show SMILES CC(=O)Nc1ccc2ccn(CC[C@H](CO)n3cnc(c3)C(N)=O)c2c1 |r| Show InChI InChI=1S/C18H21N5O3/c1-12(25)21-14-3-2-13-4-6-22(17(13)8-14)7-5-15(10-24)23-9-16(18(19)26)20-11-23/h2-4,6,8-9,11,15,24H,5,7,10H2,1H3,(H2,19,26)(H,21,25)/t15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30E+3	-33.3	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22943 (1-[(2R)-1-hydroxy-4-[5-(3-phenylpropoxy)-1H-indol-...) Show SMILES NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2cc(OCCCc3ccccc3)ccc12 |r| Show InChI InChI=1S/C25H28N4O3/c26-25(31)23-16-29(18-27-23)21(17-30)11-13-28-12-10-20-15-22(8-9-24(20)28)32-14-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-10,12,15-16,18,21,30H,4,7,11,13-14,17H2,(H2,26,31)/t21-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.90E+3	-32.3	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22917 (1-(1-hydroxy-4-phenylbutan-2-yl)-1H-imidazole-4-ca...) Show SMILES NC(=O)c1cn(cn1)C(CO)CCc1ccccc1 Show InChI InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.90E+3	-29.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22917 (1-(1-hydroxy-4-phenylbutan-2-yl)-1H-imidazole-4-ca...) Show SMILES NC(=O)c1cn(cn1)C(CO)CCc1ccccc1 Show InChI InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.90E+3	-29.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Am Chem Soc 126: 34-5 (2004) Article DOI: 10.1021/ja038606l BindingDB Entry DOI: 10.7270/Q2FQ9TWW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Maltase-glucoamylase (Homo sapiens (Human))	BDBM50549692 (CHEMBL4749306) Show SMILES [Cl-].CCCCCCCCCCCCCC[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human maltase-glucoamylase using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 35 mins by microtiter pla...				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127751 BindingDB Entry DOI: 10.7270/Q22B92NF
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22944 (1-[(2R)-4-[5-(hexyloxy)-1H-indol-1-yl]-1-hydroxybu...) Show SMILES CCCCCCOc1ccc2n(CC[C@H](CO)n3cnc(c3)C(N)=O)ccc2c1 |r| Show InChI InChI=1S/C22H30N4O3/c1-2-3-4-5-12-29-19-6-7-21-17(13-19)8-10-25(21)11-9-18(15-27)26-14-20(22(23)28)24-16-26/h6-8,10,13-14,16,18,27H,2-5,9,11-12,15H2,1H3,(H2,23,28)/t18-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.20E+3	-29.4	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				J Med Chem 47: 3730-43 (2004) Article DOI: 10.1021/jm0306374 BindingDB Entry DOI: 10.7270/Q2668BG0
					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
Maltase-glucoamylase (Homo sapiens (Human))	BDBM50549691 (CHEMBL4754034) Show SMILES [Cl-].CCCC[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human maltase-glucoamylase using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 35 mins by microtiter pla...				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127751 BindingDB Entry DOI: 10.7270/Q22B92NF
					More data for this Ligand-Target Pair
Maltase-glucoamylase (Homo sapiens (Human))	BDBM50549693 (CHEMBL4750690) Show SMILES [Cl-].CCCCCCCC[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human maltase-glucoamylase using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 35 mins by microtiter pla...				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127751 BindingDB Entry DOI: 10.7270/Q22B92NF
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22921 (1-(2-hydroxy-1-phenylethyl)-1H-imidazole-4-carboxa...) Show SMILES NC(=O)c1cn(cn1)C(CO)c1ccccc1 Show InChI InChI=1S/C12H13N3O2/c13-12(17)10-6-15(8-14-10)11(7-16)9-4-2-1-3-5-9/h1-6,8,11,16H,7H2,(H2,13,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	5.40E+4	-24.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22922 (1-(2-hydroxy-1-phenylethyl)-1H-imidazole-4-carboxy...) Show SMILES OCC(c1ccccc1)n1cnc(c1)C(O)=O Show InChI InChI=1S/C12H12N2O3/c15-7-11(9-4-2-1-3-5-9)14-6-10(12(16)17)13-8-14/h1-6,8,11,15H,7H2,(H,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22923 (imidazole-4-carboxylate compound, 5 | methyl 1-(2-...) Show SMILES COC(=O)c1cn(cn1)C(CO)c1ccccc1 Show InChI InChI=1S/C13H14N2O3/c1-18-13(17)11-7-15(9-14-11)12(8-16)10-5-3-2-4-6-10/h2-7,9,12,16H,8H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22924 (2-[4-(hydroxymethyl)-1H-imidazol-1-yl]-2-phenyleth...) Show SMILES OCC(c1ccccc1)n1cnc(CO)c1 Show InChI InChI=1S/C12H14N2O2/c15-7-11-6-14(9-13-11)12(8-16)10-4-2-1-3-5-10/h1-6,9,12,15-16H,7-8H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50070467 (1-[1-[2-(3-Aza-bicyclo[3.2.2]non-3-yl)-2-oxo-ethyl...) Show SMILES Fc1ccccc1C1=NC(NC(=O)Nc2cccc(c2)-c2nnn[nH]2)C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2ccccc12 |t:8,(1.42,-6,;-.06,-6.42,;-.53,-7.87,;-2.05,-8.21,;-3.07,-7.07,;-2.61,-5.6,;-1.1,-5.28,;-.62,-3.81,;.87,-3.58,;1.59,-2.15,;2.92,-2.92,;4.25,-2.15,;4.27,-.61,;5.58,-2.92,;6.93,-2.17,;8.26,-2.95,;9.59,-2.18,;9.6,-.64,;8.24,.13,;6.93,-.64,;8.24,1.67,;7,2.57,;7.47,4.04,;9.01,4.04,;9.5,2.58,;.92,-.7,;1.87,.51,;-.58,-.4,;-1,1.07,;.05,2.19,;-.37,3.66,;1.55,1.81,;1.24,3.1,;2.22,4.25,;3.8,4.12,;4.65,2.79,;4.13,1.39,;3.69,3.12,;2.2,2.71,;2.88,1.05,;-1.56,-1.34,;-2.89,-.57,;-4.22,-1.35,;-4.22,-2.89,;-2.89,-3.66,;-1.56,-2.9,)| Show InChI InChI=1S/C33H32FN9O3/c34-26-10-3-1-8-24(26)29-25-9-2-4-11-27(25)43(19-28(44)42-17-20-12-13-21(18-42)15-14-20)32(45)31(36-29)37-33(46)35-23-7-5-6-22(16-23)30-38-40-41-39-30/h1-11,16,20-21,31H,12-15,17-19H2,(H2,35,37,46)(H,38,39,40,41)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.0870	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystokinin type B receptor on guinea pig cerebral cortical membranes				Bioorg Med Chem Lett 8: 1449-54 (1999) BindingDB Entry DOI: 10.7270/Q28P5ZMJ
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50070464 (1-[1-[2-(3-Aza-bicyclo[3.2.2]non-3-yl)-2-oxo-ethyl...) Show SMILES Fc1ccccc1C1=NC(NC(=O)Nc2cccc(c2)-c2nnn[nH]2)C(=O)N(CC(=O)N2CC3CCC(CC3)C2)c2c(Cl)cccc12 |t:8,(1.83,-5.95,;.33,-6.36,;-.13,-7.82,;-1.63,-8.15,;-2.68,-7.01,;-2.21,-5.54,;-.69,-5.21,;-.23,-3.76,;1.28,-3.51,;2.01,-2.1,;3.34,-2.87,;4.67,-2.1,;4.67,-.56,;6,-2.87,;7.34,-2.11,;8.67,-2.88,;10,-2.12,;10,-.58,;8.66,.2,;7.34,-.57,;8.66,1.74,;7.41,2.63,;7.87,4.1,;9.41,4.1,;9.9,2.64,;1.33,-.64,;2.27,.58,;-.16,-.35,;-.6,1.14,;.47,2.24,;.03,3.73,;1.96,1.88,;3.29,1.11,;4.53,1.46,;5.05,2.86,;4.21,4.17,;2.62,4.31,;2.61,2.77,;4.09,3.17,;1.64,3.17,;-1.14,-1.28,;-2.49,-.51,;-2.49,1.03,;-3.82,-1.28,;-3.82,-2.83,;-2.49,-3.6,;-1.14,-2.83,)| Show InChI InChI=1S/C33H31ClFN9O3/c34-25-9-4-8-24-28(23-7-1-2-10-26(23)35)37-31(38-33(47)36-22-6-3-5-21(15-22)30-39-41-42-40-30)32(46)44(29(24)25)18-27(45)43-16-19-11-12-20(17-43)14-13-19/h1-10,15,19-20,31H,11-14,16-18H2,(H2,36,38,47)(H,39,40,41,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.660	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of 124 I-CCK-8 binding at CCK-B receptorCholecystokinin type B receptorcerebral cortical membranes				Bioorg Med Chem Lett 8: 1449-54 (1999) BindingDB Entry DOI: 10.7270/Q28P5ZMJ
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50070466 (1-[1-[2-(3-Aza-bicyclo[3.2.2]non-3-yl)-2-oxo-ethyl...) Show SMILES Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(c1)-c1nnn[nH]1)N=C2c1ccccc1F |c:43,(-2.49,1.03,;-2.49,-.51,;-3.82,-1.28,;-3.82,-2.83,;-2.49,-3.6,;-1.14,-2.83,;-1.14,-1.28,;-.16,-.35,;-.6,1.14,;.47,2.24,;.03,3.73,;1.96,1.88,;1.64,3.17,;2.62,4.31,;4.21,4.17,;5.05,2.86,;4.53,1.46,;4.09,3.17,;2.61,2.77,;3.29,1.11,;1.33,-.64,;2.27,.58,;2.01,-2.1,;3.34,-2.87,;4.67,-2.1,;4.67,-.56,;6,-2.87,;7.33,-2.11,;8.66,-2.88,;9.99,-2.12,;9.99,-.58,;8.66,.2,;7.33,-.57,;8.66,1.74,;7.4,2.63,;7.87,4.1,;9.41,4.1,;9.9,2.64,;1.28,-3.51,;-.23,-3.76,;-.69,-5.21,;-2.21,-5.54,;-2.68,-7.01,;-1.63,-8.15,;-.13,-7.82,;.33,-6.35,;1.83,-5.95,)| Show InChI InChI=1S/C34H34FN9O3/c1-20-6-4-10-26-29(25-9-2-3-11-27(25)35)37-32(38-34(47)36-24-8-5-7-23(16-24)31-39-41-42-40-31)33(46)44(30(20)26)19-28(45)43-17-21-12-13-22(18-43)15-14-21/h2-11,16,21-22,32H,12-15,17-19H2,1H3,(H2,36,38,47)(H,39,40,41,42)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.680	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystokinin type B receptor on guinea pig cerebral cortical membranes				Bioorg Med Chem Lett 8: 1449-54 (1999) BindingDB Entry DOI: 10.7270/Q28P5ZMJ
					More data for this Ligand-Target Pair
Gastrin/cholecystokinin type B receptor (Homo sapiens (Human))	BDBM50070465 (1-[1-[2-(3-Aza-bicyclo[3.2.2]non-3-yl)-2-oxo-ethyl...) Show SMILES CCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(c1)-c1nnn[nH]1)N=C2c1ccccc1F |c:44,(-3.82,1.79,;-2.49,1.03,;-2.49,-.51,;-3.82,-1.28,;-3.82,-2.83,;-2.49,-3.6,;-1.14,-2.83,;-1.14,-1.28,;-.16,-.35,;-.6,1.14,;.47,2.24,;.03,3.73,;1.96,1.88,;1.64,3.17,;2.62,4.31,;4.21,4.17,;5.05,2.86,;4.54,1.46,;4.09,3.17,;2.61,2.77,;3.29,1.11,;1.33,-.64,;2.27,.58,;2.01,-2.1,;3.34,-2.87,;4.67,-2.1,;4.68,-.56,;6,-2.87,;7.34,-2.11,;8.67,-2.88,;10,-2.12,;10,-.58,;8.66,.2,;7.34,-.57,;8.66,1.74,;7.41,2.63,;7.87,4.1,;9.41,4.1,;9.9,2.64,;1.28,-3.51,;-.23,-3.76,;-.69,-5.21,;-2.21,-5.54,;-2.68,-7.01,;-1.63,-8.15,;-.13,-7.82,;.33,-6.36,;1.83,-5.95,)| Show InChI InChI=1S/C35H36FN9O3/c1-2-23-7-6-11-27-30(26-10-3-4-12-28(26)36)38-33(39-35(48)37-25-9-5-8-24(17-25)32-40-42-43-41-32)34(47)45(31(23)27)20-29(46)44-18-21-13-14-22(19-44)16-15-21/h3-12,17,21-22,33H,2,13-16,18-20H2,1H3,(H2,37,39,48)(H,40,41,42,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.810	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of 124 I-CCK-8 binding at Cholecystokinin type B receptor on guinea pig cerebral cortical membranes				Bioorg Med Chem Lett 8: 1449-54 (1999) BindingDB Entry DOI: 10.7270/Q28P5ZMJ
					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)

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