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Compile Data Set for Download or QSAR

Found 464 hits with Last Name = 'kinoshita' and Initial = 't'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Adenosine deaminase


(Homo sapiens (Human))
BDBM22925
PNG
((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
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0.0330 -59.2n/an/an/an/an/a7.422



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)


BindingDB Entry DOI: 10.7270/Q29Z936D
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22947
PNG
(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
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4.90 -47.0n/an/an/an/an/a7.422



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
PNG
(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
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7.5 -45.9n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22920
PNG
(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
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7.70 -45.8n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22920
PNG
(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
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7.70 -45.8n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22920
PNG
(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
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7.70 -45.8n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22950
PNG
(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
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9.80 -45.3n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22931
PNG
(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
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11 -45.0n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22948
PNG
(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
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11 -45.0n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22939
PNG
(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
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12 -44.8n/an/an/an/an/a7.422



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
PNG
(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
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13 -44.6n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22942
PNG
(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
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13 -44.6n/an/an/an/an/a7.422



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
PNG
(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
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13 -44.6n/an/an/an/an/a7.422



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))
BDBM22930
PNG
(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
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16 -44.0n/an/an/an/an/a7.422



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
PNG
(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
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17 -43.9n/an/an/an/an/a7.422



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
PNG
(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
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17 -43.9n/an/an/an/an/a7.422



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
PNG
(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
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24 -43.1n/an/an/an/an/a7.422



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
PNG
(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
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26 -42.9n/an/an/an/an/a7.422



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
PNG
(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
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30 -42.5n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22935
PNG
(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
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34 -42.2n/an/an/an/an/a7.422



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
PNG
(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)
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37 -42.0n/an/an/an/an/a7.422



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)


BindingDB Entry DOI: 10.7270/Q29Z936D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22933
PNG
(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
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38 -41.9n/an/an/an/an/a7.422



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))
BDBM22940
PNG
(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
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55 -41.0n/an/an/an/an/a7.422



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
PNG
(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
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57 -40.9n/an/an/an/an/a7.422



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
PNG
(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
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91 -39.8n/an/an/an/an/a7.422



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))
BDBM22941
PNG
(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
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240 -37.4n/an/an/an/an/a7.422



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
PNG
(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)
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680 -34.8n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22918
PNG
(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)
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1.20E+3 -33.5n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22927
PNG
(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
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1.30E+3 -33.3n/an/an/an/an/a7.422



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
PNG
(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
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1.90E+3 -32.3n/an/an/an/an/a7.422



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
PNG
(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)
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5.90E+3 -29.5n/an/an/an/an/a7.422



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)


BindingDB Entry DOI: 10.7270/Q29Z936D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22917
PNG
(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)
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5.90E+3 -29.5n/an/an/an/an/a7.422



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
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22944
PNG
(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
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6.20E+3 -29.4n/an/an/an/an/a7.422



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))
BDBM22921
PNG
(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)
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5.40E+4 -24.1n/an/an/an/an/a7.422



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)


BindingDB Entry DOI: 10.7270/Q29Z936D
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22923
PNG
(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
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>1.00E+5>-22.6n/an/an/an/an/a7.422



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)


BindingDB Entry DOI: 10.7270/Q29Z936D
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22924
PNG
(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
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>1.00E+5>-22.6n/an/an/an/an/a7.422



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)


BindingDB Entry DOI: 10.7270/Q29Z936D
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))
BDBM22922
PNG
(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)
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>1.00E+5>-22.6n/an/an/an/an/a7.422



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)


BindingDB Entry DOI: 10.7270/Q29Z936D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL


Assay Description
Inhibition of human Lyn


Bioorg Med Chem Lett 19: 6557-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.038
BindingDB Entry DOI: 10.7270/Q2TT4R1D
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 19: 6557-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.038
BindingDB Entry DOI: 10.7270/Q2TT4R1D
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL


Assay Description
Inhibition of Fyn


Bioorg Med Chem Lett 19: 6557-60 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.038
BindingDB Entry DOI: 10.7270/Q2TT4R1D
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50232542
PNG
(CHEMBL4090531)
Show SMILES CCOc1nn(c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C)-c1ccccc1 |r|
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n/an/a 2.70n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1233-1236 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27707
PNG
(4-{1-[3-(8-chloro-4-oxo-3,4-dihydroquinazolin-2-yl...)
Show SMILES Clc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(cc1)C#N)[nH]c2=O |c:16|
Show InChI InChI=1S/C23H21ClN4O/c24-20-4-1-3-19-22(20)26-21(27-23(19)29)5-2-12-28-13-10-18(11-14-28)17-8-6-16(15-25)7-9-17/h1,3-4,6-10H,2,5,11-14H2,(H,26,27,29)
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n/an/a 3n/an/an/an/a8.023



Fujisawa Pharmaceutical Co. Ltd



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...


Bioorg Med Chem 14: 1378-90 (2006)


Article DOI: 10.1016/j.bmc.2005.09.061
BindingDB Entry DOI: 10.7270/Q2610XPZ
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50392788
PNG
(CHEMBL457614)
Show SMILES CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)[nH]n1 |r|
Show InChI InChI=1S/C17H19ClFN7O/c1-9(2)27-15-6-14(25-26-15)23-16-12(18)8-21-17(24-16)22-10(3)13-5-4-11(19)7-20-13/h4-10H,1-3H3,(H3,21,22,23,24,25,26)/t10-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1233-1236 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50450928
PNG
(CHEMBL2113728)
Show SMILES OC(=O)C[C@@H]1CCCC[C@H]1n1nc(ccc1=O)-c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C25H24N4O3/c30-22-14-13-19(26-29(22)20-11-5-4-10-18(20)16-23(31)32)24-21-12-6-7-15-28(21)27-25(24)17-8-2-1-3-9-17/h1-3,6-9,12-15,18,20H,4-5,10-11,16H2,(H,31,32)/t18-,20+/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Adenosine A1 Receptor using [3H]-CHA in rat cortical membranes


Bioorg Med Chem Lett 9: 1979-84 (1999)


BindingDB Entry DOI: 10.7270/Q2348JK6
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha


(Homo sapiens (Human))
BDBM50144654
PNG
(CHEMBL3760043)
Show SMILES COc1ccc(cc1)C(=O)Nc1ncc(s1)-c1ccc(nc1)C(O)=O
Show InChI InChI=1S/C17H13N3O4S/c1-24-12-5-2-10(3-6-12)15(21)20-17-19-9-14(25-17)11-4-7-13(16(22)23)18-8-11/h2-9H,1H3,(H,22,23)(H,19,20,21)
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n/an/a 4.60n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human CK2alpha' (1 to 350 residues) using CK2tide as substrate incubated for 1 hr by off-chip mobility shift assay


Bioorg Med Chem 24: 1136-41 (2016)


BindingDB Entry DOI: 10.7270/Q2BK1F7G
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM21173
PNG
(1,3-dipropyl-8-cyclopentylxanthine | 8-cyclopentyl...)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C1CCCC1
Show InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)
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n/an/a 4.70n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Adenosine A1 Receptor using [3H]-CHA in rat cortical membranes


Bioorg Med Chem Lett 9: 1979-84 (1999)


BindingDB Entry DOI: 10.7270/Q2348JK6
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50285930
PNG
(CHEMBL421193 | Disodium salt of (S)-6-[(R)-2-(3-Ch...)
Show SMILES O[C@@H](CN[C@H]1CCCc2cc3OC(Oc3cc2C1)(C([O-])=O)C([O-])=O)c1cccc(Cl)c1
Show InChI InChI=1S/C22H22ClNO7/c23-15-5-1-4-13(7-15)17(25)11-24-16-6-2-3-12-9-18-19(10-14(12)8-16)31-22(30-18,20(26)27)21(28)29/h1,4-5,7,9-10,16-17,24-25H,2-3,6,8,11H2,(H,26,27)(H,28,29)/p-2/t16-,17-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity against Beta-3 adrenergic receptor in rat colon


Bioorg Med Chem Lett 5: 2821-2824 (1995)


Article DOI: 10.1016/0960-894X(95)00483-A
BindingDB Entry DOI: 10.7270/Q2PC32B2
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50151035
PNG
(4-{1-[3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propyl...)
Show SMILES O=c1[nH]c(CCCN2CCC(=CC2)c2ccc(cc2)C#N)nc2ccccc12 |c:10|
Show InChI InChI=1S/C23H22N4O/c24-16-17-7-9-18(10-8-17)19-11-14-27(15-12-19)13-3-6-22-25-21-5-2-1-4-20(21)23(28)26-22/h1-2,4-5,7-11H,3,6,12-15H2,(H,25,26,28)
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n/an/a 6n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1


J Med Chem 47: 4151-4 (2004)


Article DOI: 10.1021/jm0499256
BindingDB Entry DOI: 10.7270/Q21G0KQ6
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50232542
PNG
(CHEMBL4090531)
Show SMILES CCOc1nn(c(NC(=O)N[C@@H]2CN(CCOC)C[C@H]2c2ccc(F)c(F)c2)c1C)-c1ccccc1 |r|
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n/an/a 6n/an/an/an/an/an/a



Osaka Prefecture University

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1233-1236 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine deaminase


(Homo sapiens (Human))
BDBM22947
PNG
(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
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n/an/a 6.70n/an/an/an/an/an/a



Fujisawa Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory concentration against adenosine deaminase


J Med Chem 48: 4750-3 (2005)


Article DOI: 10.1021/jm050413g
BindingDB Entry DOI: 10.7270/Q2JD4WBG
More data for this
Ligand-Target Pair
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