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Compile Data Set for Download or QSAR

Found 93 hits with Last Name = 'cheng' and Initial = 'yc'   
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
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the alpha-Adrenoceptor pA2 blocking activity in vitro in rabbit thoracic aorta


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022737
PNG
(2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...)
Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1
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37n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 600 uM concentration of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50370388
PNG
(5IUDR | Allergan 211 | Allergan-211 | Dendrid | He...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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52n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 904-10 (1985)


BindingDB Entry DOI: 10.7270/Q2HD7W7Z
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50028107
PNG
(2-{4-[(2-Amino-5-{1-[5-(dihydroxy-phosphanyloxymet...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)O)O4)c(=O)[nH]c3=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C30H35N8O13P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(51-22)13-50-52(48)49/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H3,31,34,35,44)/q-2/p-2
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58n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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85n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive inhibition of the human thymidylate synthase at 600 uM of [dUMP]


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50370388
PNG
(5IUDR | Allergan 211 | Allergan-211 | Dendrid | He...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 28: 904-10 (1985)


BindingDB Entry DOI: 10.7270/Q2HD7W7Z
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022737
PNG
(2-{4-[(2-{(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyri...)
Show SMILES CN(CCN(Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O)c1c(C)nc(N)nc1O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C30H39N8O14P/c1-15-24(27(44)34-29(31)32-15)37(10-9-36(2)18-5-3-16(4-6-18)25(42)33-19(28(45)46)7-8-23(40)41)12-17-13-38(30(47)35-26(17)43)22-11-20(39)21(52-22)14-51-53(48,49)50/h3-6,13,19-22,39H,7-12,14H2,1-2H3,(H,33,42)(H,40,41)(H,45,46)(H,35,43,47)(H2,48,49,50)(H3,31,32,34,44)/t19?,20-,21+,22+/m0/s1
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230n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive inhibition of the human thymidylate synthase at 28 uM as Ki(slope) of 5,10-CH2-H4PteGlu


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50028107
PNG
(2-{4-[(2-Amino-5-{1-[5-(dihydroxy-phosphanyloxymet...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)O)O4)c(=O)[nH]c3=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C30H35N8O13P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(51-22)13-50-52(48)49/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H3,31,34,35,44)/q-2/p-2
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM)


J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from murine leukemia L1210


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023905
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...)
Show SMILES CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant of thymidylate synthase was determined in human AML cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50027352
PNG
(1-(4,5-Dihydroxy-tetrahydro-furan-2-yl)-5-methylsu...)
Show SMILES CSc1cnc(=O)n(c1)C1CC(O)C(O)O1
Show InChI InChI=1S/C9H12N2O4S/c1-16-5-3-10-9(14)11(4-5)7-2-6(12)8(13)15-7/h3-4,6-8,12-13H,2H2,1H3
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity to thymidine kinase from HSV-1 infected HeLa Bu


J Med Chem 24: 109-12 (1981)


BindingDB Entry DOI: 10.7270/Q2DF6Q7X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50028108
PNG
(2'-Deoxyuridinemonophosphate | DEOXYURIDINE MONOPH...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM)


J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50027352
PNG
(1-(4,5-Dihydroxy-tetrahydro-furan-2-yl)-5-methylsu...)
Show SMILES CSc1cnc(=O)n(c1)C1CC(O)C(O)O1
Show InChI InChI=1S/C9H12N2O4S/c1-16-5-3-10-9(14)11(4-5)7-2-6(12)8(13)15-7/h3-4,6-8,12-13H,2H2,1H3
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4.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity to thymidine kinase from Varicella zoster virus infected human cells


J Med Chem 24: 109-12 (1981)


BindingDB Entry DOI: 10.7270/Q2DF6Q7X
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50207303
PNG
(5-BROMO-2'-DEOXY URIDINE | 5-bromo-1-((2R,4S,5R)-4...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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5.06E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against HSV-1(KOS) thymidine kinase


J Med Chem 28: 904-10 (1985)


BindingDB Entry DOI: 10.7270/Q2HD7W7Z
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
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2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against human enzyme thymidylate synthase derived from either HeLa or KB cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50207303
PNG
(5-BROMO-2'-DEOXY URIDINE | 5-bromo-1-((2R,4S,5R)-4...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(Br)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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2.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against HSV-2(333) enzyme thymidine kinase


J Med Chem 28: 904-10 (1985)


BindingDB Entry DOI: 10.7270/Q2HD7W7Z
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50367343
PNG
((2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl...)
Show SMILES Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)nc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant of thymidylate synthase was determined in human AML cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50028109
PNG
(2-{4-[(2-Amino-5-{1-[4-hydroxy-5-(hydroxy-methoxy-...)
Show SMILES COP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CN2C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc3nc(N)[nH]c(=O)c23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C31H39N8O14P/c1-51-54(49,50)52-14-22-21(40)10-23(53-22)39-13-16(27(44)37-31(39)48)12-38-18(6-7-19-25(38)28(45)36-30(32)35-19)11-33-17-4-2-15(3-5-17)26(43)34-20(29(46)47)8-9-24(41)42/h2-5,13,18,20-23,33,40H,6-12,14H2,1H3,(H,34,43)(H,41,42)(H,46,47)(H,49,50)(H,37,44,48)(H3,32,35,36,45)/p-3
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1.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50028110
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C30H36N8O11/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(43)33-19(28(46)47)7-8-23(41)42)37(24(18)27(45)35-29)11-15-12-38(30(48)36-26(15)44)22-9-20(40)21(13-39)49-22/h1-4,12,17,19-22,32,39-40H,5-11,13H2,(H,33,43)(H,41,42)(H,46,47)(H,36,44,48)(H3,31,34,35,45)/p-2
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1.50E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50028106
PNG
(CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...)
Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC
Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34)
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1.50E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)


J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50027352
PNG
(1-(4,5-Dihydroxy-tetrahydro-furan-2-yl)-5-methylsu...)
Show SMILES CSc1cnc(=O)n(c1)C1CC(O)C(O)O1
Show InChI InChI=1S/C9H12N2O4S/c1-16-5-3-10-9(14)11(4-5)7-2-6(12)8(13)15-7/h3-4,6-8,12-13H,2H2,1H3
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1.60E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity to thymidine kinase from HeLa mitochondria


J Med Chem 24: 109-12 (1981)


BindingDB Entry DOI: 10.7270/Q2DF6Q7X
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50087289
PNG
(1-beta-D-Arabinofuranosylcytosine | 4-Amino-1-beta...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 |r|
Show InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1
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1.90E+5n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory constant was measured on cytidine/deoxycytidine deaminase


J Med Chem 34: 2607-15 (1991)


BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50028106
PNG
(CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...)
Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC
Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34)
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2.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)


J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50028110
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc2CCC(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)N(Cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C30H36N8O11/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(43)33-19(28(46)47)7-8-23(41)42)37(24(18)27(45)35-29)11-15-12-38(30(48)36-26(15)44)22-9-20(40)21(13-39)49-22/h1-4,12,17,19-22,32,39-40H,5-11,13H2,(H,33,43)(H,41,42)(H,46,47)(H,36,44,48)(H3,31,34,35,45)/p-2
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2.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM)


J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50027352
PNG
(1-(4,5-Dihydroxy-tetrahydro-furan-2-yl)-5-methylsu...)
Show SMILES CSc1cnc(=O)n(c1)C1CC(O)C(O)O1
Show InChI InChI=1S/C9H12N2O4S/c1-16-5-3-10-9(14)11(4-5)7-2-6(12)8(13)15-7/h3-4,6-8,12-13H,2H2,1H3
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>4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity to thymidine kinase from HeLa cytosol


J Med Chem 24: 109-12 (1981)


BindingDB Entry DOI: 10.7270/Q2DF6Q7X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50028109
PNG
(2-{4-[(2-Amino-5-{1-[4-hydroxy-5-(hydroxy-methoxy-...)
Show SMILES COP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CN2C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc3nc(N)[nH]c(=O)c23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C31H39N8O14P/c1-51-54(49,50)52-14-22-21(40)10-23(53-22)39-13-16(27(44)37-31(39)48)12-38-18(6-7-19-25(38)28(45)36-30(32)35-19)11-33-17-4-2-15(3-5-17)26(43)34-20(29(46)47)8-9-24(41)42/h2-5,13,18,20-23,33,40H,6-12,14H2,1H3,(H,34,43)(H,41,42)(H,46,47)(H,49,50)(H,37,44,48)(H3,32,35,36,45)/p-3
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7.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM)


J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50007155
PNG
(4-Amino-1-(3-hydroxy-5-hydroxymethyl-4-methylene-t...)
Show SMILES Nc1ccn(C2OC(CO)C(=C)C2O)c(=O)n1
Show InChI InChI=1S/C10H13N3O4/c1-5-6(4-14)17-9(8(5)15)13-3-2-7(11)12-10(13)16/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16)
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1.60E+6n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory constant was measured on cytidine/deoxycytidine deaminase


J Med Chem 34: 2607-15 (1991)


BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50421893
PNG
(CHEMBL10128)
Show SMILES Nc1ccn(C2O[C@H](CO)[C@H](O)C2=C)c(=O)n1
Show InChI InChI=1S/C10H13N3O4/c1-5-8(15)6(4-14)17-9(5)13-3-2-7(11)12-10(13)16/h2-3,6,8-9,14-15H,1,4H2,(H2,11,12,16)/t6-,8-,9?/m1/s1
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7.69E+6n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory constant was measured on cytidine/deoxycytidine deaminase


J Med Chem 34: 2607-15 (1991)


BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
Cytidine deaminase (CDA)


(Homo sapiens (Human))
BDBM50007156
PNG
(4-Amino-5-fluoro-1-(4-hydroxy-5-hydroxymethyl-3-me...)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)C1=C |r|
Show InChI InChI=1S/C10H12FN3O4/c1-4-7(16)6(3-15)18-9(4)14-2-5(11)8(12)13-10(14)17/h2,6-7,9,15-16H,1,3H2,(H2,12,13,17)
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2.51E+7n/an/an/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibitory constant was measured on cytidine/deoxycytidine deaminase


J Med Chem 34: 2607-15 (1991)


BindingDB Entry DOI: 10.7270/Q23F4Q8T
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by t...


J Med Chem 41: 10-23 (1998)


Article DOI: 10.1021/jm9705723
BindingDB Entry DOI: 10.7270/Q2VX0FM4
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US8609678, 2-(diphenylamino)-N-(7-(...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 4.70n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50015233
PNG
(CHEMBL3262727)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)n1ccc2cccnc12
Show InChI InChI=1S/C16H13N3O4S/c20-15(18-21)7-6-12-3-1-5-14(11-12)24(22,23)19-10-8-13-4-2-9-17-16(13)19/h1-11,21H,(H,18,20)/b7-6+
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n/an/a 5.20n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 9.40n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against human immunodeficiency virus type 1 (HIV-1 strain IIIB RT) reverse transcriptase was determined by t...


J Med Chem 41: 10-23 (1998)


Article DOI: 10.1021/jm9705723
BindingDB Entry DOI: 10.7270/Q2VX0FM4
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030567
PNG
(6,6'-Dibromo-7,7'-dimethoxy-[4,4']bi[benzo[1,3]dio...)
Show SMILES COC(=O)c1c(Br)c(OC)c2OCOc2c1-c1c2OCOc2c(OC)c(Br)c1C(=O)OC |(8.03,-5.65,;6.87,-4.77,;5.41,-5.35,;5.47,-6.63,;4.11,-5.09,;4.11,-3.55,;5.44,-2.78,;2.78,-2.78,;2.78,-1.24,;4.11,-.47,;1.45,-3.55,;-.02,-3.06,;-.93,-4.32,;-.02,-5.58,;1.45,-5.09,;2.78,-5.86,;2.78,-7.4,;1.45,-8.17,;-.02,-7.7,;-.93,-8.94,;-.02,-10.2,;1.45,-9.71,;2.78,-10.48,;2.78,-12.02,;1.45,-12.79,;4.11,-9.71,;5.46,-10.48,;4.11,-8.17,;5.65,-8.17,;6.42,-6.84,;6.42,-9.5,;7.96,-9.5,)|
Show InChI InChI=1S/C20H16Br2O10/c1-25-15-11(21)9(19(23)27-3)7(13-17(15)31-5-29-13)8-10(20(24)28-4)12(22)16(26-2)18-14(8)30-6-32-18/h5-6H2,1-4H3
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n/an/a 48n/an/an/an/an/an/a



University of North Carolina at Chapel Hill 27599

Curated by ChEMBL


Assay Description
IC50 value of the compound was measured as DNA dependent DNA polymerase associated activity by using 0.05 units of radiolabeled template poly(rA)-oli...


J Med Chem 38: 3003-8 (1995)


BindingDB Entry DOI: 10.7270/Q23J3C0R
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US8609678, 2-(diphenylamino)-N-(7-(...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 48n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50030566
PNG
(6-Bromo-7,7'-dimethoxy-[4,4']bi[benzo[1,3]dioxolyl...)
Show SMILES COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)c(Br)c1C(=O)OC |(7.96,-9.5,;6.42,-9.5,;5.65,-8.17,;6.42,-6.84,;4.11,-8.17,;4.11,-9.71,;2.78,-10.48,;2.78,-12.02,;1.45,-12.79,;1.45,-9.71,;-.02,-10.2,;-.93,-8.94,;-.02,-7.7,;1.45,-8.17,;2.78,-7.4,;2.78,-5.86,;1.45,-5.09,;-.02,-5.58,;-.93,-4.32,;-.02,-3.06,;1.45,-3.55,;2.78,-2.78,;2.78,-1.24,;4.11,-.47,;4.11,-3.55,;5.44,-2.78,;4.11,-5.09,;5.41,-5.35,;5.47,-6.63,;6.87,-4.77,;8.03,-5.65,)|
Show InChI InChI=1S/C20H17BrO10/c1-24-9-5-8(19(22)26-3)10(15-14(9)28-6-29-15)11-12(20(23)27-4)13(21)17(25-2)18-16(11)30-7-31-18/h5H,6-7H2,1-4H3
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n/an/a 56n/an/an/an/an/an/a



University of North Carolina at Chapel Hill 27599

Curated by ChEMBL


Assay Description
IC50 value of the compound was measured as DNA dependent DNA polymerase associated activity by using 0.05 units of radiolabeled template poly(rA)-oli...


J Med Chem 38: 3003-8 (1995)


BindingDB Entry DOI: 10.7270/Q23J3C0R
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50439674
PNG
(RICOLINOSTAT | US8609678, 2-(diphenylamino)-N-(7-(...)
Show SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
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n/an/a 58n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Transcription factor AP-1


(Homo sapiens (Human))
BDBM50213931
PNG
(CHEMBL250854 | tylophorinidine)
Show SMILES COc1ccc2c3[C@H](O)[C@@H]4CCCN4Cc3c3cc(OC)c(O)cc3c2c1
Show InChI InChI=1S/C22H23NO4/c1-26-12-5-6-13-14(8-12)15-9-19(24)20(27-2)10-16(15)17-11-23-7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 17: 4338-42 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.021
BindingDB Entry DOI: 10.7270/Q2HD7VBW
More data for this
Ligand-Target Pair
Transcription factor AP-1


(Homo sapiens (Human))
BDBM50213932
PNG
(CHEMBL250474 | [(R)-(+)-deoxytylophorinidine)
Show SMILES COc1ccc2c3C[C@H]4CCCN4Cc3c3cc(OC)c(O)cc3c2c1
Show InChI InChI=1S/C22H23NO3/c1-25-14-5-6-15-16-8-13-4-3-7-23(13)12-20(16)19-11-22(26-2)21(24)10-18(19)17(15)9-14/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 17: 4338-42 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.021
BindingDB Entry DOI: 10.7270/Q2HD7VBW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 110n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Transcription factor AP-1


(Homo sapiens (Human))
BDBM50213934
PNG
(CHEMBL398325 | tylophorinine)
Show SMILES COc1ccc2c3[C@@H](O)[C@@H]4CCCN4Cc3c3cc(OC)c(OC)cc3c2c1
Show InChI InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 17: 4338-42 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.021
BindingDB Entry DOI: 10.7270/Q2HD7VBW
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50022736
PNG
(2-[4-({2-Amino-5-[1-(4-hydroxy-5-phosphonooxymethy...)
Show SMILES Nc1nc(O)c2N(Cc3cn([C@H]4C[C@H](O)[C@@H](COP(O)(O)=O)O4)c(=O)[nH]c3=O)C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C30H37N8O14P/c31-29-34-18-6-5-17(10-32-16-3-1-14(2-4-16)25(42)33-19(28(45)46)7-8-23(40)41)37(24(18)27(44)35-29)11-15-12-38(30(47)36-26(15)43)22-9-20(39)21(52-22)13-51-53(48,49)50/h1-4,12,17,19-22,32,39H,5-11,13H2,(H,33,42)(H,40,41)(H,45,46)(H,36,43,47)(H2,48,49,50)(H3,31,34,35,44)/t17?,19?,20-,21+,22+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase at 40 uM concentration of 5,10-CH2-H4PteGlu5


J Med Chem 31: 2126-32 (1988)


BindingDB Entry DOI: 10.7270/Q26H4J0S
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50015235
PNG
(CHEMBL3262725)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)n1ccc2ccncc12
Show InChI InChI=1S/C16H13N3O4S/c20-16(18-21)5-4-12-2-1-3-14(10-12)24(22,23)19-9-7-13-6-8-17-11-15(13)19/h1-11,21H,(H,18,20)/b5-4+
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n/an/a 280n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC6 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50023904
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C22H23N5O6/c1-27(11-12-2-7-16-15(10-12)20(31)26-22(23)25-16)14-5-3-13(4-6-14)19(30)24-17(21(32)33)8-9-18(28)29/h2-7,10,17H,8-9,11H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)/t17-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells


J Med Chem 30: 675-8 (1987)


BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Transcription factor AP-1


(Homo sapiens (Human))
BDBM50213936
PNG
((S)-2,3,6,7-tetramethoxy-8b,9,10,11,12,12a-hexahyd...)
Show SMILES COc1cc2C3CN4CCC[C@H]4C=C3c3cc(OC)c(OC)cc3-c2cc1OC |w:5.5,c:13|
Show InChI InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h8-12,14,20H,5-7,13H2,1-4H3/t14-,20?/m0/s1
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n/an/a>300n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 17: 4338-42 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.021
BindingDB Entry DOI: 10.7270/Q2HD7VBW
More data for this
Ligand-Target Pair
Transcription factor AP-1


(Homo sapiens (Human))
BDBM50213935
PNG
((12aS,13R)-2,3,6,7-tetramethoxy-9,10,11,12,12a,13-...)
Show SMILES COc1cc2c3CN4CCC[C@H]4[C@H](O)c3c3cc(OC)c(OC)cc3c2cc1OC
Show InChI InChI=1S/C24H27NO5/c1-27-19-8-13-14-9-20(28-2)22(30-4)11-16(14)23-17(15(13)10-21(19)29-3)12-25-7-5-6-18(25)24(23)26/h8-11,18,24,26H,5-7,12H2,1-4H3/t18-,24-/m0/s1
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n/an/a>300n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of AP1-mediated gene transcription in HepG2 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 17: 4338-42 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.021
BindingDB Entry DOI: 10.7270/Q2HD7VBW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50015233
PNG
(CHEMBL3262727)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)n1ccc2cccnc12
Show InChI InChI=1S/C16H13N3O4S/c20-15(18-21)7-6-12-3-1-5-14(11-12)24(22,23)19-10-8-13-4-2-9-17-16(13)19/h1-11,21H,(H,18,20)/b7-6+
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n/an/a 310n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) using RHKK(Ac) (379 to 382) p53 peptide as substrate by fluorescence assay


J Med Chem 57: 4009-22 (2014)


Article DOI: 10.1021/jm401899x
BindingDB Entry DOI: 10.7270/Q28917F9
More data for this
Ligand-Target Pair
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