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Compile Data Set for Download or QSAR

Found 704 hits with Last Name = 'de clercq' and Initial = 'e'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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0.00800n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Binding affinity to wild type HIV1 protease


J Med Chem 59: 2849-78 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P3H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50339127
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-25,30-d...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity


Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50163737
PNG
(CHEMBL3799941)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r|
Show InChI InChI=1/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/s2
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1.70n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis


J Med Chem 59: 2849-78 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P3H
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50163737
PNG
(CHEMBL3799941)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(COC(=O)N[C@H]2Cc3ccccc3[C@H]2O)nn1 |r|
Show InChI InChI=1/C33H39N5O7S/c1-22(2)19-38(46(42,43)27-15-13-26(44-3)14-16-27)32(40)30(17-23-9-5-4-6-10-23)37-20-25(35-36-37)21-45-33(41)34-29-18-24-11-7-8-12-28(24)31(29)39/h4-16,20,22,29-32,39-40H,17-19,21H2,1-3H3,(H,34,41)/t29-,30-,31+,32-/s2
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1.70n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay


J Med Chem 59: 2849-78 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P3H
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50339126
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-sec-buty...)
Show SMILES CC[C@H](C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1
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2.11n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity


Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Mus musculus)
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13|
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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3n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against L929 cells AdoHcy hydrolase activity


J Med Chem 37: 551-4 (1994)


BindingDB Entry DOI: 10.7270/Q2DJ5DQ4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50163750
PNG
(CHEMBL3797292)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc1ccccc1)n1cc(CNC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)nn1 |r|
Show InChI InChI=1/C36H46N6O7S/c1-25(2)23-42(50(46,47)31-18-16-30(48-6)17-19-31)34(44)32(20-26-10-8-7-9-11-26)41-24-29(39-40-41)22-37-33(43)28-14-12-27(13-15-28)21-38-35(45)49-36(3,4)5/h7-19,24-25,32,34,44H,20-23H2,1-6H3,(H,37,43)(H,38,45)/t32-,34-/s2
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4n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay


J Med Chem 59: 2849-78 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P3H
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50200943
PNG
(CHEMBL269769 | cyclopentyl (2S,3S)-3-[4-([4-(5-chl...)
Show SMILES Cc1ccc(Cl)cc1N1CCN(Cc2nnn([C@@H](Cc3ccccc3)[C@H](Cc3ccccc3)NC(=O)OC3CCCC3)c2CO)CC1 |r|
Show InChI InChI=1S/C37H45ClN6O3/c1-27-16-17-30(38)24-34(27)43-20-18-42(19-21-43)25-33-36(26-45)44(41-40-33)35(23-29-12-6-3-7-13-29)32(22-28-10-4-2-5-11-28)39-37(46)47-31-14-8-9-15-31/h2-7,10-13,16-17,24,31-32,35,45H,8-9,14-15,18-23,25-26H2,1H3,(H,39,46)/t32-,35-/m0/s1
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8n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay


J Med Chem 59: 2849-78 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P3H
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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9.79n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin-associted cis-trans propyl isomerase activity


Antimicrob Agents Chemother 52: 1302-17 (2008)


Article DOI: 10.1128/AAC.01324-07
BindingDB Entry DOI: 10.7270/Q21836R5
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Mus musculus)
BDBM50034176
PNG
(4-(6-Amino-purin-9-yl)-cyclopentane-1,2,3-triol | ...)
Show SMILES Nc1ncnc2n(cnc12)C1CC(O)C(O)C1O
Show InChI InChI=1S/C10H13N5O3/c11-9-6-10(13-2-12-9)15(3-14-6)4-1-5(16)8(18)7(4)17/h2-5,7-8,16-18H,1H2,(H2,11,12,13)
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11.1n/an/an/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against L929 cells AdoHcy hydrolase activity


J Med Chem 37: 551-4 (1994)


BindingDB Entry DOI: 10.7270/Q2DJ5DQ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50163752
PNG
(CHEMBL3799500)
Show SMILES CC[C@H](C)CN(C[C@@H](O)C(Cc1ccccc1)N([C@H]1CCC(=O)N1)C(=O)OC)S(=O)(=O)c1cccc2ncsc12 |r|
Show InChI InChI=1/C28H36N4O6S2/c1-4-19(2)16-31(40(36,37)24-12-8-11-21-27(24)39-18-29-21)17-23(33)22(15-20-9-6-5-7-10-20)32(28(35)38-3)25-13-14-26(34)30-25/h5-12,18-19,22-23,25,33H,4,13-17H2,1-3H3,(H,30,34)/t19-,22?,23+,25-/s2
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16n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Binding affinity to wild type HIV1 protease


J Med Chem 59: 2849-78 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P3H
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50051435
PNG
(5'-Dehydroadenosine | 5'-deoxy-5'-oxoadenosine | 9...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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39n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method


J Med Chem 40: 1608-18 (1997)


Article DOI: 10.1021/jm960828p
BindingDB Entry DOI: 10.7270/Q2PR7WPS
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50051436
PNG
((2R,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H](C=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/t4-,6+,7+,10+/m0/s1
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43n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method


J Med Chem 40: 1608-18 (1997)


Article DOI: 10.1021/jm960828p
BindingDB Entry DOI: 10.7270/Q2PR7WPS
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Mus musculus)
BDBM50008288
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-((R)-1-hydroxy...)
Show SMILES C[C@@H](O)C1=C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |t:3|
Show InChI InChI=1S/C12H15N5O3/c1-5(18)6-2-7(10(20)9(6)19)17-4-16-8-11(13)14-3-15-12(8)17/h2-5,7,9-10,18-20H,1H3,(H2,13,14,15)/t5-,7-,9-,10+/m1/s1
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86n/an/an/an/an/an/an/an/a



Toyo Jozo Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect of the compound against L929 Cell S-adenosyl-L-homocysteine hydrolase


J Med Chem 35: 324-31 (1992)


BindingDB Entry DOI: 10.7270/Q2RX9B1R
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369258
PNG
(CHEMBL606276)
Show SMILES CO\N=C\[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H14N6O4/c1-20-16-2-5-7(18)8(19)11(21-5)17-4-15-6-9(12)13-3-14-10(6)17/h2-5,7-8,11,18-19H,1H3,(H2,12,13,14)/b16-2+/t5-,7-,8-,11?/m1/s1
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95n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method


J Med Chem 40: 1608-18 (1997)


Article DOI: 10.1021/jm960828p
BindingDB Entry DOI: 10.7270/Q2PR7WPS
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50368896
PNG
(CHEMBL608056)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](\C=C\I)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H12IN5O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h1-5,7-8,11,18-19H,(H2,13,14,15)/b2-1+/t5-,7-,8-,11?/m1/s1
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96n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Tested for kinetic constant for the inhibition of recombinant human placental S-Adenosyl-L-homocysteine Hydrolase


J Med Chem 37: 3579-87 (1994)


BindingDB Entry DOI: 10.7270/Q2BK1D0X
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369257
PNG
(CHEMBL605902)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](\C=N\OCc2ccccc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H18N6O4/c18-15-12-16(20-8-19-15)23(9-21-12)17-14(25)13(24)11(27-17)6-22-26-7-10-4-2-1-3-5-10/h1-6,8-9,11,13-14,17,24-25H,7H2,(H2,18,19,20)/b22-6+/t11-,13-,14-,17?/m1/s1
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101n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method


J Med Chem 40: 1608-18 (1997)


Article DOI: 10.1021/jm960828p
BindingDB Entry DOI: 10.7270/Q2PR7WPS
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50407233
PNG
(CHEMBL2092790)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\Cl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H12ClN5O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h1-5,7-8,11,18-19H,(H2,13,14,15)/b2-1+/t5-,7-,8-,11-/m1/s1
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110n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Tested for kinetic constant for the inhibition of recombinant human placental S-Adenosyl-L-homocysteine Hydrolase


J Med Chem 37: 3579-87 (1994)


BindingDB Entry DOI: 10.7270/Q2BK1D0X
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369255
PNG
(CHEMBL605900)
Show SMILES CCO\N=C\[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H16N6O4/c1-2-21-17-3-6-8(19)9(20)12(22-6)18-5-16-7-10(13)14-4-15-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H2,13,14,15)/b17-3+/t6-,8-,9-,12?/m1/s1
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111n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method


J Med Chem 40: 1608-18 (1997)


Article DOI: 10.1021/jm960828p
BindingDB Entry DOI: 10.7270/Q2PR7WPS
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50407232
PNG
(CHEMBL2092789)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\Br)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H12BrN5O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h1-5,7-8,11,18-19H,(H2,13,14,15)/b2-1+/t5-,7-,8-,11-/m1/s1
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134n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Tested for kinetic constant for the inhibition of recombinant human placental S-Adenosyl-L-homocysteine Hydrolase


J Med Chem 37: 3579-87 (1994)


BindingDB Entry DOI: 10.7270/Q2BK1D0X
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Mus musculus)
BDBM50006223
PNG
(5-(6-Amino-purin-9-yl)-3-methyl-cyclopent-3-ene-1,...)
Show SMILES CC1=C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |t:1|
Show InChI InChI=1S/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8-,9+/m1/s1
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150n/an/an/an/an/an/an/an/a



Toyo Jozo Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory effect of the compound against L929 Cell S-adenosyl-L-homocysteine hydrolase


J Med Chem 35: 324-31 (1992)


BindingDB Entry DOI: 10.7270/Q2RX9B1R
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50408149
PNG
(CHEMBL2093112)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CN=O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C10H12N6O4/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(20-10)1-15-19/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1
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224n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method


J Med Chem 40: 1608-18 (1997)


Article DOI: 10.1021/jm960828p
BindingDB Entry DOI: 10.7270/Q2PR7WPS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023636
PNG
(CHEMBL3144190 | Phosphoric acid mono-{5-[5-(4-benz...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C22H23N2O9P/c25-18-10-20(33-19(18)13-32-34(28,29)30)24-11-17(21(26)23-22(24)27)15-6-8-16(9-7-15)31-12-14-4-2-1-3-5-14/h1-9,11,18-20,25H,10,12-13H2,(H,23,26,27)(H2,28,29,30)/p-2
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310n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)


BindingDB Entry DOI: 10.7270/Q2ZS2X3H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50370520
PNG
(CHEMBL611098)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](\C=C\C#C)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C13H13N5O3/c1-2-3-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,3-7,9-10,13,19-20H,(H2,14,15,16)/b4-3+/t7-,9-,10-,13?/m1/s1
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550n/an/an/an/an/an/an/an/a



Florida International University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Placental Adenosylhomocysteinase


J Med Chem 47: 5251-7 (2004)


Article DOI: 10.1021/jm040054+
BindingDB Entry DOI: 10.7270/Q20P10S6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)
BDBM50226709
PNG
(CHEMBL3143111)
Show SMILES CC1=C(C)C(=O)C(=CC1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,c:1,6|
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590n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021750
PNG
(CHEMBL132934 | CHEMBL3143104 | Phosphoric acid mon...)
Show SMILES CC1=C(C(=O)c2ccccc2C1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,t:1|
Show InChI InChI=1S/C20H19N2O10P/c1-9-16(18(25)11-5-3-2-4-10(11)17(9)24)12-7-22(20(27)21-19(12)26)15-6-13(23)14(32-15)8-31-33(28,29)30/h2-5,7,13-15,23H,6,8H2,1H3,(H,21,26,27)(H2,28,29,30)
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610n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023645
PNG
(CHEMBL3144187 | Phosphoric acid mono-[5-(2,4-dioxo...)
Show SMILES Cc1ccc(cc1)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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610n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)


BindingDB Entry DOI: 10.7270/Q2ZS2X3H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50408148
PNG
(CHEMBL1288616)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CN=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H12N6O4/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(20-10)1-15-19/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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670n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was determined by Kitz and Wilson method


J Med Chem 40: 1608-18 (1997)


Article DOI: 10.1021/jm960828p
BindingDB Entry DOI: 10.7270/Q2PR7WPS
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50368898
PNG
(CHEMBL604208)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#C)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H11N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h1,3-5,7-8,11,17-18H,(H2,12,13,14)/t5-,7-,8-,11?/m1/s1
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681n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Tested for kinetic constant for the inhibition of recombinant human placental S-Adenosyl-L-homocysteine Hydrolase


J Med Chem 37: 3579-87 (1994)


BindingDB Entry DOI: 10.7270/Q2BK1D0X
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023647
PNG
(CHEMBL3144186 | Phosphoric acid mono-[5-(2,4-dioxo...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(-c2ccccc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H17N2O8P/c18-11-6-13(25-12(11)8-24-26(21,22)23)17-7-10(14(19)16-15(17)20)9-4-2-1-3-5-9/h1-5,7,11-13,18H,6,8H2,(H,16,19,20)(H2,21,22,23)/p-2
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960n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)


BindingDB Entry DOI: 10.7270/Q2ZS2X3H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369393
PNG
(CHEMBL608312)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#CI)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H10IN5O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,(H2,13,14,15)/t5-,7-,8-,11?/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Kinetic constant calculated from the pseudo-first-order rate constant(k app) for S-adenosyl-homocysteine hydrolase inactivation


J Med Chem 41: 3857-64 (1998)


Article DOI: 10.1021/jm980163m
BindingDB Entry DOI: 10.7270/Q2DR2W64
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023637
PNG
(CHEMBL3144189 | Phosphoric acid mono-{5-[5-(4-amin...)
Show SMILES Nc1ccc(cc1)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H18N3O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7,16H2,(H,17,20,21)(H2,22,23,24)/p-2
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1.13E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)


BindingDB Entry DOI: 10.7270/Q2ZS2X3H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023640
PNG
(CHEMBL3144188 | Phosphoric acid mono-{3-hydroxy-5-...)
Show SMILES COc1ccc(cc1)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C16H19N2O9P/c1-25-10-4-2-9(3-5-10)11-7-18(16(21)17-15(11)20)14-6-12(19)13(27-14)8-26-28(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/p-2
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1.21E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)


BindingDB Entry DOI: 10.7270/Q2ZS2X3H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021748
PNG
(CHEMBL3143138 | CHEMBL415447 | Phosphoric acid mon...)
Show SMILES CC1=C(C)C(=O)C(=C(C)C1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,c:1,t:6|
Show InChI InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)
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1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50368895
PNG
(CHEMBL610125)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](\C=C\F)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H12FN5O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h1-5,7-8,11,18-19H,(H2,13,14,15)/b2-1+/t5-,7-,8-,11?/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Tested for kinetic constant for the inhibition of recombinant human placental S-Adenosyl-L-homocysteine Hydrolase


J Med Chem 37: 3579-87 (1994)


BindingDB Entry DOI: 10.7270/Q2BK1D0X
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021746
PNG
(CHEMBL132426 | CHEMBL3143107 | Phosphoric acid mon...)
Show SMILES COc1c(C)c(C)c(OC)c(c1C)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,wU:16.16,20.21,wD:18.19,(6.41,-2.05,;4.88,-2.21,;4.25,-3.62,;5.16,-4.87,;6.69,-4.7,;4.53,-6.27,;5.44,-7.52,;3,-6.43,;2.38,-7.84,;3.28,-9.09,;2.1,-5.19,;2.72,-3.78,;1.82,-2.53,;.57,-5.35,;-.34,-4.1,;-1.87,-4.26,;-2.78,-3.02,;-4.32,-3.02,;-4.79,-1.55,;-6.26,-1.08,;-3.55,-.65,;-3.55,.89,;-4.88,1.66,;-4.88,3.2,;-6.42,3.2,;-3.34,3.2,;-4.88,4.74,;-2.3,-1.55,;-2.5,-5.67,;-4.03,-5.83,;-1.59,-6.92,;-.06,-6.75,;.84,-8,)|
Show InChI InChI=1S/C20H27N2O10P/c1-9-10(2)18(30-5)16(11(3)17(9)29-4)12-7-22(20(25)21-19(12)24)15-6-13(23)14(32-15)8-31-33(26,27)28/h7,13-15,23H,6,8H2,1-5H3,(H,21,24,25)(H2,26,27,28)
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1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023639
PNG
(CHEMBL3144192 | Phosphoric acid mono-{5-[5-(4-dime...)
Show SMILES CN(C)c1ccc(cc1)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H22N3O8P/c1-19(2)11-5-3-10(4-6-11)12-8-20(17(23)18-16(12)22)15-7-13(21)14(28-15)9-27-29(24,25)26/h3-6,8,13-15,21H,7,9H2,1-2H3,(H,18,22,23)(H2,24,25,26)/p-2
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1.41E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)


BindingDB Entry DOI: 10.7270/Q2ZS2X3H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369392
PNG
(CHEMBL608911)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#CCl)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H10ClN5O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,(H2,13,14,15)/t5-,7-,8-,11?/m1/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Kinetic constant calculated from the pseudo-first-order rate constant(k app) for S-adenosyl-homocysteine hydrolase inactivation


J Med Chem 41: 3857-64 (1998)


Article DOI: 10.1021/jm980163m
BindingDB Entry DOI: 10.7270/Q2DR2W64
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023641
PNG
(CHEMBL3144196 | Phosphoric acid mono-{5-[5-(4-brom...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(-c2ccc(Br)cc2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H16BrN2O8P/c16-9-3-1-8(2-4-9)10-6-18(15(21)17-14(10)20)13-5-11(19)12(26-13)7-25-27(22,23)24/h1-4,6,11-13,19H,5,7H2,(H,17,20,21)(H2,22,23,24)/p-2
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1.81E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)


BindingDB Entry DOI: 10.7270/Q2ZS2X3H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Mus musculus)
BDBM50021750
PNG
(CHEMBL132934 | CHEMBL3143104 | Phosphoric acid mon...)
Show SMILES CC1=C(C(=O)c2ccccc2C1=O)c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,t:1|
Show InChI InChI=1S/C20H19N2O10P/c1-9-16(18(25)11-5-3-2-4-10(11)17(9)24)12-7-22(20(27)21-19(12)26)15-6-13(23)14(32-15)8-31-33(28,29)30/h2-5,7,13-15,23H,6,8H2,1H3,(H,21,26,27)(H2,28,29,30)
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1.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from murine leukemia L1210 cells was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021749
PNG
(CHEMBL3144392 | CHEMBL48230 | Phosphoric acid mono...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(C2=CC(=O)C=CC2=O)c(=O)[nH]c1=O |r,c:20,t:16|
Show InChI InChI=1S/C15H15N2O10P/c18-7-1-2-10(19)8(3-7)9-5-17(15(22)16-14(9)21)13-4-11(20)12(27-13)6-26-28(23,24)25/h1-3,5,11-13,20H,4,6H2,(H,16,21,22)(H2,23,24,25)
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50279966
PNG
(Azidothymidine difluoromethylenephosphonate deriva...)
Show SMILES Cc1cn(C2CC(N=[N+]=[N-])C(COP([O-])(=O)OP([O-])(=O)C(F)(F)P([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H16F2N5O12P3/c1-5-3-18(10(20)15-9(5)19)8-2-6(16-17-14)7(29-8)4-28-33(26,27)30-32(24,25)11(12,13)31(21,22)23/h3,6-8H,2,4H2,1H3,(H,24,25)(H,26,27)(H,15,19,20)(H2,21,22,23)/p-4
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2.23E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant was determined in an HIV-1 reverse transcriptase assay in which the [3H]dTTP concentration was varied (i.e. 40, 20, 10, 6, and 4 ...


Bioorg Med Chem Lett 1: 357-360 (1991)


Article DOI: 10.1016/S0960-894X(01)80472-8
BindingDB Entry DOI: 10.7270/Q2PV6KVZ
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021751
PNG
(CHEMBL134617 | CHEMBL3143106 | Phosphoric acid mon...)
Show SMILES COc1c(C)c(c(OC)c2ccccc12)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,wU:18.19,22.24,wD:20.22,(5.33,.71,;4,-.06,;4,-1.6,;2.66,-2.37,;1.33,-1.6,;2.66,-3.91,;4,-4.68,;4,-6.22,;5.33,-6.99,;5.33,-3.91,;6.66,-4.68,;8,-3.91,;8,-2.37,;6.66,-1.6,;5.33,-2.37,;1.33,-4.68,;-0,-3.91,;-1.34,-4.68,;-2.67,-3.91,;-4.08,-4.54,;-5.11,-3.39,;-6.64,-3.56,;-4.34,-2.06,;-4.96,-.65,;-6.5,-.49,;-7.12,.91,;-8.53,.29,;-5.72,1.54,;-7.75,2.32,;-2.83,-2.38,;-1.34,-6.22,;-2.67,-6.99,;-0,-6.99,;1.33,-6.22,;2.66,-6.99,)|
Show InChI InChI=1S/C22H25N2O10P/c1-11-18(20(32-3)13-7-5-4-6-12(13)19(11)31-2)14-9-24(22(27)23-21(14)26)17-8-15(25)16(34-17)10-33-35(28,29)30/h4-7,9,15-17,25H,8,10H2,1-3H3,(H,23,26,27)(H2,28,29,30)
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2.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369380
PNG
(CHEMBL606502)
Show SMILES [#7]-c1ncnc2n(cnc12)-[#6]-1-[#8]-[#6@H](\[#6]=[#6](\Br)Br)-[#6@@H](-[#8])-[#6@H]-1-[#8] |r|
Show InChI InChI=1S/C11H11Br2N5O3/c12-5(13)1-4-7(19)8(20)11(21-4)18-3-17-6-9(14)15-2-16-10(6)18/h1-4,7-8,11,19-20H,(H2,14,15,16)/t4-,7-,8-,11?/m1/s1
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3.10E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
The kinetic constant for inhibition of S-adenosyl-homocysteine hydrolase by the compound


J Med Chem 41: 3078-83 (1998)


Article DOI: 10.1021/jm9801410
BindingDB Entry DOI: 10.7270/Q2MC90PC
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369381
PNG
(CHEMBL612194)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@@H]([C@@H](O)[C@H]1O)C(\Br)=C/Br |r|
Show InChI InChI=1S/C11H11Br2N5O3/c12-1-4(13)8-6(19)7(20)11(21-8)18-3-17-5-9(14)15-2-16-10(5)18/h1-3,6-8,11,19-20H,(H2,14,15,16)/b4-1+/t6-,7+,8+,11?/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
The kinetic constant for inhibition of S-adenosyl-homocysteine hydrolase by the compound


J Med Chem 41: 3078-83 (1998)


Article DOI: 10.1021/jm9801410
BindingDB Entry DOI: 10.7270/Q2MC90PC
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021752
PNG
(CHEMBL134170 | CHEMBL3143105 | Phosphoric acid mon...)
Show SMILES COc1cc(c(OC)c(C)c1C)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C19H25N2O10P/c1-9-10(2)17(29-4)11(5-14(9)28-3)12-7-21(19(24)20-18(12)23)16-6-13(22)15(31-16)8-30-32(25,26)27/h5,7,13,15-16,22H,6,8H2,1-4H3,(H,20,23,24)(H2,25,26,27)
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3.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant (Ki)


J Med Chem 30: 409-19 (1987)


BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369394
PNG
(CHEMBL608943)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#CBr)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H10BrN5O3/c12-2-1-5-7(18)8(19)11(20-5)17-4-16-6-9(13)14-3-15-10(6)17/h3-5,7-8,11,18-19H,(H2,13,14,15)/t5-,7-,8-,11?/m1/s1
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3.80E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Kinetic constant calculated from the pseudo-first-order rate constant(k app) for S-adenosyl-homocysteine hydrolase inactivation


J Med Chem 41: 3857-64 (1998)


Article DOI: 10.1021/jm980163m
BindingDB Entry DOI: 10.7270/Q2DR2W64
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369379
PNG
(CHEMBL607755)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](\C=C(\F)Br)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H11BrFN5O3/c12-5(13)1-4-7(19)8(20)11(21-4)18-3-17-6-9(14)15-2-16-10(6)18/h1-4,7-8,11,19-20H,(H2,14,15,16)/b5-1+/t4-,7-,8-,11?/m1/s1
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3.90E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
The kinetic constant for inhibition of S-adenosyl-homocysteine hydrolase by the compound


J Med Chem 41: 3078-83 (1998)


Article DOI: 10.1021/jm9801410
BindingDB Entry DOI: 10.7270/Q2MC90PC
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50023635
PNG
(4-[1-(4-Hydroxy-5-phosphonooxymethyl-tetrahydro-fu...)
Show SMILES COC(=O)c1ccc(cc1)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H19N2O10P/c1-27-16(22)10-4-2-9(3-5-10)11-7-19(17(23)18-15(11)21)14-6-12(20)13(29-14)8-28-30(24,25)26/h2-5,7,12-14,20H,6,8H2,1H3,(H,18,21,23)(H2,24,25,26)/p-2
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3.99E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory effect on Lactobacillus casei thymidylate synthase


J Med Chem 31: 1141-7 (1988)


BindingDB Entry DOI: 10.7270/Q2ZS2X3H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50366808
PNG
(CHEMBL603565)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](CSC=C)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H15N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h2,4-6,8-9,12,18-19H,1,3H2,(H2,13,14,15)/t6-,8-,9-,12?/m1/s1
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4.00E+3n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity against S-Adenosyl-homocysteine hydrolase was determined


Bioorg Med Chem Lett 13: 1649-52 (2003)


BindingDB Entry DOI: 10.7270/Q2ZP46NQ
More data for this
Ligand-Target Pair
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