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Compile Data Set for Download or QSAR

Found 73 hits from Brigham Young University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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))
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
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
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


(Homo sapiens (Human))
BDBM50369258
PNG
(CHEMBL606276)
Show SMILES CO\N=C\[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/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?/s2
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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
Show InChI InChI=1/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?/s2
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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)


Article DOI: 10.1021/jm00047a015
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
Show InChI InChI=1/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?/s2
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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
Show InChI InChI=1/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-/s2
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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)


Article DOI: 10.1021/jm00047a015
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
Show InChI InChI=1/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?/s2
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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
Show InChI InChI=1/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-/s2
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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)


Article DOI: 10.1021/jm00047a015
BindingDB Entry DOI: 10.7270/Q2BK1D0X
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
Show InChI InChI=1/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-/s2
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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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369159
PNG
(CHEMBL610148)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@@H]([C@@H](O)[C@H]1O)C(=O)OCCCl
Show InChI InChI=1/C12H14ClN5O5/c13-1-2-22-12(21)8-6(19)7(20)11(23-8)18-4-17-5-9(14)15-3-16-10(5)18/h3-4,6-8,11,19-20H,1-2H2,(H2,14,15,16)/t6-,7+,8-,11?/s2
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320n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369158
PNG
(CHEMBL612224)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@@H]([C@@H](O)[C@H]1O)C(=O)OCc1ccccc1
Show InChI InChI=1/C17H17N5O5/c18-14-10-15(20-7-19-14)22(8-21-10)16-12(24)11(23)13(27-16)17(25)26-6-9-4-2-1-3-5-9/h1-5,7-8,11-13,16,23-24H,6H2,(H2,18,19,20)/t11-,12+,13-,16?/s2
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360n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50331791
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydr...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O
Show InChI InChI=1/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/s2
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410n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369161
PNG
(CHEMBL610383)
Show SMILES CC(C)COC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H19N5O5/c1-6(2)3-23-14(22)10-8(20)9(21)13(24-10)19-5-18-7-11(15)16-4-17-12(7)19/h4-6,8-10,13,20-21H,3H2,1-2H3,(H2,15,16,17)/t8-,9+,10-,13?/s2
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570n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369156
PNG
(CHEMBL608072)
Show SMILES CCN(CC)C(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H20N6O4/c1-3-19(4-2)13(23)10-8(21)9(22)14(24-10)20-6-18-7-11(15)16-5-17-12(7)20/h5-6,8-10,14,21-22H,3-4H2,1-2H3,(H2,15,16,17)/t8-,9+,10-,14?/s2
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570n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50408148
PNG
(CHEMBL1288616)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CN=O)[C@@H](O)[C@H]1O
Show InChI InChI=1/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-/s2
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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
Show InChI InChI=1/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?/s2
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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)


Article DOI: 10.1021/jm00047a015
BindingDB Entry DOI: 10.7270/Q2BK1D0X
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369162
PNG
(CHEMBL610384)
Show SMILES CCCCOC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H19N5O5/c1-2-3-4-23-14(22)10-8(20)9(21)13(24-10)19-6-18-7-11(15)16-5-17-12(7)19/h5-6,8-10,13,20-21H,2-4H2,1H3,(H2,15,16,17)/t8-,9+,10-,13?/s2
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710n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369157
PNG
(CHEMBL608915)
Show SMILES CC(C)OC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C13H17N5O5/c1-5(2)22-13(21)9-7(19)8(20)12(23-9)18-4-17-6-10(14)15-3-16-11(6)18/h3-5,7-9,12,19-20H,1-2H3,(H2,14,15,16)/t7-,8+,9-,12?/s2
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770n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369393
PNG
(CHEMBL608312)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#CI)[C@@H](O)[C@H]1O
Show InChI InChI=1/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?/s2
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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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50368895
PNG
(CHEMBL610125)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](\C=C\F)[C@@H](O)[C@H]1O
Show InChI InChI=1/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?/s2
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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)


Article DOI: 10.1021/jm00047a015
BindingDB Entry DOI: 10.7270/Q2BK1D0X
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369160
PNG
(CHEMBL608025)
Show SMILES COC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C11H13N5O5/c1-20-11(19)7-5(17)6(18)10(21-7)16-3-15-4-8(12)13-2-14-9(4)16/h2-3,5-7,10,17-18H,1H3,(H2,12,13,14)/t5-,6+,7-,10?/s2
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1.70E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369392
PNG
(CHEMBL608911)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#CCl)[C@@H](O)[C@H]1O
Show InChI InChI=1/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?/s2
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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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50407975
PNG
(CHEMBL519809)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C11H14N6O4/c1-13-10(20)7-5(18)6(19)11(21-7)17-3-16-4-8(12)14-2-15-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,13,20)(H2,12,14,15)/t5-,6+,7-,11+/s2
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1.93E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50367376
PNG
(CHEMBL605866)
Show SMILES NC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10?/s2
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2.60E+3n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369380
PNG
(CHEMBL606502)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C=C(Br)Br)[C@@H](O)[C@H]1O
Show InChI InChI=1/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?/s2
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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
Show InChI InChI=1/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?/s2
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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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369394
PNG
(CHEMBL608943)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#CBr)[C@@H](O)[C@H]1O
Show InChI InChI=1/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?/s2
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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
Show InChI InChI=1/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?/s2
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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
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369155
PNG
(CHEMBL609186)
Show SMILES CCCCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1/C14H20N6O4/c1-2-3-4-16-13(23)10-8(21)9(22)14(24-10)20-6-19-7-11(15)17-5-18-12(7)20/h5-6,8-10,14,21-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t8-,9+,10-,14?/s2
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1.98E+4n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM85777
PNG
(B-NECA)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C17H18N6O4/c18-14-10-15(21-7-20-14)23(8-22-10)17-12(25)11(24)13(27-17)16(26)19-6-9-4-2-1-3-5-9/h1-5,7-8,11-13,17,24-25H,6H2,(H,19,26)(H2,18,20,21)/t11-,12+,13-,17+/m0/s1
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4.34E+4n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50369163
PNG
(CHEMBL610101)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@@H]([C@@H](O)[C@H]1O)C(=O)Nc1ccccc1
Show InChI InChI=1/C16H16N6O4/c17-13-9-14(19-6-18-13)22(7-20-9)16-11(24)10(23)12(26-16)15(25)21-8-4-2-1-3-5-8/h1-7,10-12,16,23-24H,(H,21,25)(H2,17,18,19)/t10-,11+,12-,16?/s2
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4.85E+4n/an/an/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.


J Med Chem 39: 4162-6 (1996)


Article DOI: 10.1021/jm960313y
BindingDB Entry DOI: 10.7270/Q2DN45QW
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM17004
PNG
(BX-517 | Indolinone based inhibitor, 4i | [(3Z)-2-...)
Show SMILES C\C(=C1\C(=O)Nc2ccc(NC(N)=O)cc12)c1ccc[nH]1
Show InChI InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
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n/an/a 9n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103938
PNG
(US8569511, 1)
Show SMILES FC1(F)CC1C(=O)Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCOCC3)c2c1
Show InChI InChI=1/C22H20F2N6O2/c23-22(24)11-15(22)21(31)25-12-1-3-16-14(9-12)19(29-28-16)20-26-17-4-2-13(10-18(17)27-20)30-5-7-32-8-6-30/h1-4,9-10,15H,5-8,11H2,(H,25,31)(H,26,27)(H,28,29)
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n/an/a 80n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103938
PNG
(US8569511, 1)
Show SMILES FC1(F)CC1C(=O)Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCOCC3)c2c1
Show InChI InChI=1/C22H20F2N6O2/c23-22(24)11-15(22)21(31)25-12-1-3-16-14(9-12)19(29-28-16)20-26-17-4-2-13(10-18(17)27-20)30-5-7-32-8-6-30/h1-4,9-10,15H,5-8,11H2,(H,25,31)(H,26,27)(H,28,29)
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n/an/a 80n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) by TR-FRET assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103939
PNG
(US8569511, 2)
Show SMILES CC1CN(CCO1)c1ccc2nc([nH]c2c1)-c1n[nH]c2ccc(NC(=O)C3CC3(F)F)cc12
Show InChI InChI=1/C23H22F2N6O2/c1-12-11-31(6-7-33-12)14-3-5-18-19(9-14)28-21(27-18)20-15-8-13(2-4-17(15)29-30-20)26-22(32)16-10-23(16,24)25/h2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,26,32)(H,27,28)(H,29,30)
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n/an/a 90n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103939
PNG
(US8569511, 2)
Show SMILES CC1CN(CCO1)c1ccc2nc([nH]c2c1)-c1n[nH]c2ccc(NC(=O)C3CC3(F)F)cc12
Show InChI InChI=1/C23H22F2N6O2/c1-12-11-31(6-7-33-12)14-3-5-18-19(9-14)28-21(27-18)20-15-8-13(2-4-17(15)29-30-20)26-22(32)16-10-23(16,24)25/h2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,26,32)(H,27,28)(H,29,30)
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n/an/a 94n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) by TR-FRET assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103919
PNG
(US8569511, 3)
Show SMILES O=C(Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCOCC3)c2c1)C1CC1
Show InChI InChI=1S/C22H22N6O2/c29-22(13-1-2-13)23-14-3-5-17-16(11-14)20(27-26-17)21-24-18-6-4-15(12-19(18)25-21)28-7-9-30-10-8-28/h3-6,11-13H,1-2,7-10H2,(H,23,29)(H,24,25)(H,26,27)
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n/an/a 200n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103920
PNG
(US8569511, 4)
Show SMILES FC1(F)CCC(CC1)C(=O)Nc1ccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCOCC3)c2c1
Show InChI InChI=1S/C25H26F2N6O2/c26-25(27)7-5-15(6-8-25)24(34)28-16-1-3-19-18(13-16)22(32-31-19)23-29-20-4-2-17(14-21(20)30-23)33-9-11-35-12-10-33/h1-4,13-15H,5-12H2,(H,28,34)(H,29,30)(H,31,32)
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n/an/a 200n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103924
PNG
(US8569511, 8)
Show SMILES FC1(F)CC1C(=O)Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
Show InChI InChI=1/C18H13F2N5O/c19-18(20)8-11(18)17(26)21-9-5-6-12-10(7-9)15(25-24-12)16-22-13-3-1-2-4-14(13)23-16/h1-7,11H,8H2,(H,21,26)(H,22,23)(H,24,25)
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n/an/a 300n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103922
PNG
(US8569511, 6)
Show SMILES FC1(F)CCC(CC1)C(=O)Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C21H19F2N5O/c22-21(23)9-7-12(8-10-21)20(29)24-13-5-6-15-14(11-13)18(28-27-15)19-25-16-3-1-2-4-17(16)26-19/h1-6,11-12H,7-10H2,(H,24,29)(H,25,26)(H,27,28)
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n/an/a 400n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103926
PNG
(US8569511, 10)
Show SMILES FC1(F)CC1C(=O)Nc1cccc2[nH]nc(-c3nc4ccc(cc4[nH]3)N3CCOCC3)c12
Show InChI InChI=1/C22H20F2N6O2/c23-22(24)11-13(22)21(31)27-15-2-1-3-16-18(15)19(29-28-16)20-25-14-5-4-12(10-17(14)26-20)30-6-8-32-9-7-30/h1-5,10,13H,6-9,11H2,(H,25,26)(H,27,31)(H,28,29)
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n/an/a 400n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103921
PNG
(US8569511, 5)
Show SMILES CC1CCN(CC1)c1ccc2nc([nH]c2c1)-c1n[nH]c2ccc(NC(=O)C3CC3(F)F)cc12
Show InChI InChI=1/C24H24F2N6O/c1-13-6-8-32(9-7-13)15-3-5-19-20(11-15)29-22(28-19)21-16-10-14(2-4-18(16)30-31-21)27-23(33)17-12-24(17,25)26/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,27,33)(H,28,29)(H,30,31)
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n/an/a 800n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103928
PNG
(US8569511, 12)
Show SMILES O=C(NC1CC1)Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C18H16N6O/c25-18(19-10-5-6-10)20-11-7-8-13-12(9-11)16(24-23-13)17-21-14-3-1-2-4-15(14)22-17/h1-4,7-10H,5-6H2,(H,21,22)(H,23,24)(H2,19,20,25)
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n/an/a 900n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103925
PNG
(US8569511, 9)
Show SMILES FC1(F)CC1C(=O)Nc1ccc2[nH]nc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c2c1
Show InChI InChI=1/C23H22F2N6O2/c24-23(25)11-16(23)22(32)26-14-2-4-17-15(10-14)20(30-29-17)21-27-18-3-1-13(9-19(18)28-21)12-31-5-7-33-8-6-31/h1-4,9-10,16H,5-8,11-12H2,(H,26,32)(H,27,28)(H,29,30)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM103923
PNG
(US8569511, 7)
Show SMILES O=C(Nc1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1)C1CC1
Show InChI InChI=1S/C18H15N5O/c24-18(10-5-6-10)19-11-7-8-13-12(9-11)16(23-22-13)17-20-14-3-1-2-4-15(14)21-17/h1-4,7-10H,5-6H2,(H,19,24)(H,20,21)(H,22,23)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
Thymidine kinase


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50217798
PNG
(3-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-[2-(pe...)
Show SMILES CCCC#Cc1ccc(cn1)-c1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1
Show InChI InChI=1S/C21H21N3O5/c1-2-3-4-5-15-7-6-13(10-22-15)17-8-14-11-24(21(27)23-20(14)29-17)19-9-16(26)18(12-25)28-19/h6-8,10-11,16,18-19,25-26H,2-3,9,12H2,1H3/t16-,18+,19+/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of VZV thymidine kinase


J Med Chem 50: 3897-905 (2007)


Article DOI: 10.1021/jm070210n
BindingDB Entry DOI: 10.7270/Q2S75G19
More data for this
Ligand-Target Pair
Thymidine kinase


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50217802
PNG
(3-(2-deoxy-beta-D-erythro-pentofuranosyl)-6-(4-hex...)
Show SMILES CCCCCCc1ccc(nc1)-c1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1
Show InChI InChI=1S/C22H27N3O5/c1-2-3-4-5-6-14-7-8-16(23-11-14)18-9-15-12-25(22(28)24-21(15)30-18)20-10-17(27)19(13-26)29-20/h7-9,11-12,17,19-20,26-27H,2-6,10,13H2,1H3/t17-,19+,20+/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of VZV thymidine kinase


J Med Chem 50: 3897-905 (2007)


Article DOI: 10.1021/jm070210n
BindingDB Entry DOI: 10.7270/Q2S75G19
More data for this
Ligand-Target Pair
Thymidine kinase


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50217799
PNG
(3-(2-deoxy-D-erythro-pentofuranosyl)-6-(5-pentylpy...)
Show SMILES CCCCCc1ccc(nc1)-c1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1
Show InChI InChI=1S/C21H25N3O5/c1-2-3-4-5-13-6-7-15(22-10-13)17-8-14-11-24(21(27)23-20(14)29-17)19-9-16(26)18(12-25)28-19/h6-8,10-11,16,18-19,25-26H,2-5,9,12H2,1H3/t16-,18+,19+/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of VZV thymidine kinase


J Med Chem 50: 3897-905 (2007)


Article DOI: 10.1021/jm070210n
BindingDB Entry DOI: 10.7270/Q2S75G19
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50459977
PNG
(CHEMBL4228611)
Show SMILES CC(C)(C#N)c1cccc(c1)-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
Show InChI InChI=1S/C24H17N5/c1-24(2,14-25)17-7-5-6-15(12-17)16-10-11-19-18(13-16)22(29-28-19)23-26-20-8-3-4-9-21(20)27-23/h3-13H,1-2H3
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n/an/a 5.20E+3n/an/an/an/an/an/a



Brigham Young University

Curated by ChEMBL


Assay Description
Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay


Bioorg Med Chem Lett 27: 5473-5480 (2017)

More data for this
Ligand-Target Pair
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