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Compile Data Set for Download or QSAR

Found 1422 hits with Last Name = 'kobayashi' and Initial = 's'   
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
Coagulation factor X


(Oryctolagus cuniculus)
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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1.74n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of rabbit factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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2.85n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Rattus norvegicus (rat))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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8.77n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of rat factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50095778
PNG
(4-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC(C)(C)O)-c1cccc(F)c1
Show InChI InChI=1S/C17H16FN5O/c1-17(2,24)8-7-12-20-14(19)13-16(21-12)23(3)15(22-13)10-5-4-6-11(18)9-10/h4-6,9,24H,1-3H3,(H2,19,20,21)
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9.10n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50095790
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCC1)-c1cccc(F)c1
Show InChI InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23)
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9.80n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50095786
PNG
(1-(6-Amino-8-furan-2-yl-9-methyl-9H-purin-2-ylethy...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1ccco1
Show InChI InChI=1S/C18H19N5O2/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21)
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11n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50095787
PNG
(3-[6-Amino-2-(1-hydroxy-cyclohexylethynyl)-9-methy...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C21H20N6O/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25)
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13n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50095784
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES CCC(O)(CC)C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1
Show InChI InChI=1S/C19H20FN5O/c1-4-19(26,5-2)10-9-14-22-16(21)15-18(23-14)25(3)17(24-15)12-7-6-8-13(20)11-12/h6-8,11,26H,4-5H2,1-3H3,(H2,21,22,23)
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13n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50059376
PNG
(9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-...)
Show SMILES COC(=O)C1=C2C=CN(C)C=C2c2nc(nn2C1)-c1ccccc1
Show InChI InChI=1S/C18H16N4O2/c1-21-9-8-13-14(10-21)17-19-16(12-6-4-3-5-7-12)20-22(17)11-15(13)18(23)24-2/h3-10H,11H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095793
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(F)c1
Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-6-5-7-14(21)12-13)25-16-17(22)23-15(24-19(16)26)8-11-20(27)9-3-2-4-10-20/h5-7,12,27H,2-4,9-10H2,1H3,(H2,22,23,24)
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14n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50095788
PNG
(1-[6-Amino-8-(2-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1ccccc1F
Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-7-3-4-8-14(13)21)25-16-17(22)23-15(24-19(16)26)9-12-20(27)10-5-2-6-11-20/h3-4,7-8,27H,2,5-6,10-11H2,1H3,(H2,22,23,24)
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15n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50095793
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(F)c1
Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-6-5-7-14(21)12-13)25-16-17(22)23-15(24-19(16)26)8-11-20(27)9-3-2-4-10-20/h5-7,12,27H,2-4,9-10H2,1H3,(H2,22,23,24)
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16n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
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18n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50095781
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCCC1)-c1cccc(F)c1
Show InChI InChI=1S/C21H22FN5O/c1-27-19(14-7-6-8-15(22)13-14)26-17-18(23)24-16(25-20(17)27)9-12-21(28)10-4-2-3-5-11-21/h6-8,13,28H,2-5,10-11H2,1H3,(H2,23,24,25)
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19n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A2A receptor expressed in HEK-293 cells versus [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095788
PNG
(1-[6-Amino-8-(2-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1ccccc1F
Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-7-3-4-8-14(13)21)25-16-17(22)23-15(24-19(16)26)9-12-20(27)10-5-2-6-11-20/h3-4,7-8,27H,2,5-6,10-11H2,1H3,(H2,22,23,24)
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19n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095790
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCC1)-c1cccc(F)c1
Show InChI InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23)
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20n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095786
PNG
(1-(6-Amino-8-furan-2-yl-9-methyl-9H-purin-2-ylethy...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1ccco1
Show InChI InChI=1S/C18H19N5O2/c1-23-16(12-6-5-11-25-12)22-14-15(19)20-13(21-17(14)23)7-10-18(24)8-3-2-4-9-18/h5-6,11,24H,2-4,8-9H2,1H3,(H2,19,20,21)
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25n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095781
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCCC1)-c1cccc(F)c1
Show InChI InChI=1S/C21H22FN5O/c1-27-19(14-7-6-8-15(22)13-14)26-17-18(23)24-16(25-20(17)27)9-12-21(28)10-4-2-3-5-11-21/h6-8,13,28H,2-5,10-11H2,1H3,(H2,23,24,25)
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27n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095784
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES CCC(O)(CC)C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1
Show InChI InChI=1S/C19H20FN5O/c1-4-19(26,5-2)10-9-14-22-16(21)15-18(23-14)25(3)17(24-15)12-7-6-8-13(20)11-12/h6-8,11,26H,4-5H2,1-3H3,(H2,21,22,23)
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29n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095778
PNG
(4-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC(C)(C)O)-c1cccc(F)c1
Show InChI InChI=1S/C17H16FN5O/c1-17(2,24)8-7-12-20-14(19)13-16(21-12)23(3)15(22-13)10-5-4-6-11(18)9-10/h4-6,9,24H,1-3H3,(H2,19,20,21)
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30n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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41n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50006710
PNG
(8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,...)
Show SMILES CCCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+
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71n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity for adenosine A2A receptor expressed in HEK-293 cells compared to [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50095787
PNG
(3-[6-Amino-2-(1-hydroxy-cyclohexylethynyl)-9-methy...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C21H20N6O/c1-27-19(15-7-5-6-14(12-15)13-22)26-17-18(23)24-16(25-20(17)27)8-11-21(28)9-3-2-4-10-21/h5-7,12,28H,2-4,9-10H2,1H3,(H2,23,24,25)
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130n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50095784
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES CCC(O)(CC)C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1
Show InChI InChI=1S/C19H20FN5O/c1-4-19(26,5-2)10-9-14-22-16(21)15-18(23-14)25(3)17(24-15)12-7-6-8-13(20)11-12/h6-8,11,26H,4-5H2,1-3H3,(H2,21,22,23)
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330n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50095793
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCCC1)-c1cccc(F)c1
Show InChI InChI=1S/C20H20FN5O/c1-26-18(13-6-5-7-14(21)12-13)25-16-17(22)23-15(24-19(16)26)8-11-20(27)9-3-2-4-10-20/h5-7,12,27H,2-4,9-10H2,1H3,(H2,22,23,24)
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540n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332461
PNG
((R)-3-carba cyclic-phosphatidic acid | CHEMBL16300...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1CCP([O-])(=O)O1
Show InChI InChI=1S/C22H43O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-20-21-18-19-28(24,25)27-21/h21H,2-20H2,1H3,(H,24,25)/p-1/t21-/m1/s1
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800n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant ATX mediated hydrolysis of FS-3


Bioorg Med Chem Lett 20: 7525-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.115
BindingDB Entry DOI: 10.7270/Q2XD11X1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50095790
PNG
(1-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC1(O)CCCC1)-c1cccc(F)c1
Show InChI InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23)
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1.10E+3n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity for adenosine A2A receptor expressed in HEK-293 cells compared to [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2


(Homo sapiens (Human))
BDBM50332460
PNG
((S)-carba cyclic-phosphatidic acid | CHEMBL1630084)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCP([O-])(=O)O1
Show InChI InChI=1S/C22H43O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-20-21-18-19-28(24,25)27-21/h21H,2-20H2,1H3,(H,24,25)/p-1/t21-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant ATX mediated hydrolysis of FS-3


Bioorg Med Chem Lett 20: 7525-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.115
BindingDB Entry DOI: 10.7270/Q2XD11X1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50095778
PNG
(4-[6-Amino-8-(3-fluoro-phenyl)-9-methyl-9H-purin-2...)
Show SMILES Cn1c(nc2c(N)nc(nc12)C#CC(C)(C)O)-c1cccc(F)c1
Show InChI InChI=1S/C17H16FN5O/c1-17(2,24)8-7-12-20-14(19)13-16(21-12)23(3)15(22-13)10-5-4-6-11(18)9-10/h4-6,9,24H,1-3H3,(H2,19,20,21)
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2.10E+3n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50006710
PNG
(8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,...)
Show SMILES CCCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+
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2.50E+3n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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2.54E+3n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50079652
PNG
((E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(...)
Show SMILES OCC[C@H]1CCCCN1C(=O)\C=C\c1c(nn2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding affinity towards adenosine A3 receptor expressed in HEK-293 cells versus [125I]-AB-MECA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50153106
PNG
(CHEMBL189703 | [(3S,10R,13R,17R)-17-((R)-1,5-Dimet...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O
Show InChI InChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-18-27(30)31)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,30,31)/t20-,22+,23?,24-,25?,26?,28+,29-/m1/s1
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3.75E+3n/an/an/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition constant against DNA polymerase alpha non competitively on dNTP substrate


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50395262
PNG
(CHEMBL2163999)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(F)c(Cl)c2)n2nccc2n1
Show InChI InChI=1S/C18H20ClFN6/c19-14-9-13(5-6-15(14)20)24-18-10-16(25-17-7-8-22-26(17)18)23-12-3-1-11(21)2-4-12/h5-12,24H,1-4,21H2,(H,23,25)/t11-,12-
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6.00E+3n/an/an/an/an/an/an/an/a



Teijin Pharma Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP by Lineweaver-Burke plot analysis


J Med Chem 55: 6700-15 (2012)


Article DOI: 10.1021/jm300411k
BindingDB Entry DOI: 10.7270/Q20K29PX
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50153111
PNG
(CHEMBL189667 | [(3S,5S,10S,13R,17R)-17-((R)-1,5-Di...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O
Show InChI InChI=1S/C29H50O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-18-27(30)31)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26H,6-18H2,1-5H3,(H,30,31)/t20-,21+,22+,23?,24-,25?,26?,28+,29-/m1/s1
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7.84E+3n/an/an/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition constant against DNA polymerase alpha non competitively on dNTP substrate


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50006710
PNG
(8-[(E)-2-(3,4-Dimethoxy-phenyl)-vinyl]-7-methyl-1,...)
Show SMILES CCCn1c2nc(\C=C\c3ccc(OC)c(OC)c3)n(C)c2c(=O)n(CCC)c1=O
Show InChI InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+
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>1.00E+4n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50059376
PNG
(9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-...)
Show SMILES COC(=O)C1=C2C=CN(C)C=C2c2nc(nn2C1)-c1ccccc1
Show InChI InChI=1S/C18H16N4O2/c1-21-9-8-13-14(10-21)17-19-16(12-6-4-3-5-7-12)20-22(17)11-15(13)18(23)24-2/h3-10H,11H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]-CCPA


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM50059376
PNG
(9-Methyl-2-phenyl-5,9-dihydro-[1,2,4]triazolo[5,1-...)
Show SMILES COC(=O)C1=C2C=CN(C)C=C2c2nc(nn2C1)-c1ccccc1
Show InChI InChI=1S/C18H16N4O2/c1-21-9-8-13-14(10-21)17-19-16(12-6-4-3-5-7-12)20-22(17)11-15(13)18(23)24-2/h3-10H,11H2,1-2H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Eisai Company, Ltd

Curated by ChEMBL


Assay Description
Binding Affinity for adenosine A2A receptor expressed in HEK-293 cells compared to [3H]-CGS-21,680


J Med Chem 44: 170-9 (2001)


Article DOI: 10.1021/jm990499b
BindingDB Entry DOI: 10.7270/Q2R49Q0X
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50153113
PNG
(CHEMBL364611 | [(3S,10R,13R,17R)-17-((E)-(1R,4S)-4...)
Show SMILES CC[C@H](\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O)C(C)C
Show InChI InChI=1S/C31H50O3/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(34-19-29(32)33)14-16-30(23,5)28(25)15-17-31(26,27)6/h8-10,20-22,24-28H,7,11-19H2,1-6H3,(H,32,33)/b9-8+/t21-,22-,24+,25?,26-,27?,28?,30+,31-/m1/s1
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1.12E+4n/an/an/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition constant against DNA polymerase alpha non competitively on dNTP substrate


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50153111
PNG
(CHEMBL189667 | [(3S,5S,10S,13R,17R)-17-((R)-1,5-Di...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O
Show InChI InChI=1S/C29H50O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-18-27(30)31)13-15-28(21,4)26(23)14-16-29(24,25)5/h19-26H,6-18H2,1-5H3,(H,30,31)/t20-,21+,22+,23?,24-,25?,26?,28+,29-/m1/s1
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1.38E+4n/an/an/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition constant against DNA polymerase alpha competitively on DNA template


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50153106
PNG
(CHEMBL189703 | [(3S,10R,13R,17R)-17-((R)-1,5-Dimet...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O
Show InChI InChI=1S/C29H48O3/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(32-18-27(30)31)13-15-28(21,4)26(23)14-16-29(24,25)5/h9,19-20,22-26H,6-8,10-18H2,1-5H3,(H,30,31)/t20-,22+,23?,24-,25?,26?,28+,29-/m1/s1
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1.85E+4n/an/an/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition constant against DNA polymerase alpha competitively on DNA template


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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2.10E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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2.30E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human plasmin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50153113
PNG
(CHEMBL364611 | [(3S,10R,13R,17R)-17-((E)-(1R,4S)-4...)
Show SMILES CC[C@H](\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OCC(O)=O)C(C)C
Show InChI InChI=1S/C31H50O3/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(34-19-29(32)33)14-16-30(23,5)28(25)15-17-31(26,27)6/h8-10,20-22,24-28H,7,11-19H2,1-6H3,(H,32,33)/b9-8+/t21-,22-,24+,25?,26-,27?,28?,30+,31-/m1/s1
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2.79E+4n/an/an/an/an/an/an/an/a



Frontier Research Center for Genome & Drug Discovery

Curated by ChEMBL


Assay Description
Inhibition constant against DNA polymerase alpha competitively on DNA template


J Med Chem 47: 4971-4 (2004)


Article DOI: 10.1021/jm030553v
BindingDB Entry DOI: 10.7270/Q2RN37BH
More data for this
Ligand-Target Pair
Tissue-type plasminogen activator


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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6.82E+4n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant tissue plasminogen activator by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Plasminogen


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human plasmin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM35743
PNG
(CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant factor 7a/soluble tissue factor by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM17283
PNG
((2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-(4-{[(3S...)
Show SMILES CC(=N)N1CC[C@@H](C1)Oc1ccc(cc1)[C@H](Cc1ccc2ccc(cc2c1)C(N)=N)C(O)=O
Show InChI InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/t23-,24-/m0/s1
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>2.00E+6n/an/an/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by Lineweaver-Burk plot


Bioorg Med Chem 17: 1193-206 (2009)


Article DOI: 10.1016/j.bmc.2008.12.037
BindingDB Entry DOI: 10.7270/Q2V69JGR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM35767
PNG
(cis-1,2-diaminocyclohexane derivative, 5h)
Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc(O)c3cc(Cl)ccc3n2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1
Show InChI InChI=1S/C27H31ClN6O4S/c1-33(2)27(38)14-4-6-18(30-24(36)21-12-22(35)16-11-15(28)5-7-17(16)29-21)20(10-14)31-25(37)26-32-19-8-9-34(3)13-23(19)39-26/h5,7,11-12,14,18,20H,4,6,8-10,13H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)/t14-,18-,20+/m0/s1
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n/an/a 0.430n/an/an/an/a7.423



Daiichi Sankyo Co., Ltd



Assay Description
The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...


Bioorg Med Chem 17: 8221-33 (2009)


Article DOI: 10.1016/j.bmc.2009.10.024
BindingDB Entry DOI: 10.7270/Q2CC0Z1V
More data for this
Ligand-Target Pair
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