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Compile Data Set for Download or QSAR

Found 661 hits with Last Name = 'robins' and Initial = 'm'   
Target
(Institution)
LigandTarget
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
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18161
PNG
((1S,2S,7S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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0.690n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone


J Med Chem 43: 3344-7 (2000)

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


(Rattus norvegicus (Rat))
BDBM50091401
PNG
(4-[3-(4-Hydroxy-butyl)-4,4-dimethyl-5-oxo-2-thioxo...)
Show SMILES CC1(C)N(CCCCO)C(=S)N(C1=O)c1ccc(C#N)c(I)c1
Show InChI InChI=1S/C16H18IN3O2S/c1-16(2)14(22)20(15(23)19(16)7-3-4-8-21)12-6-5-11(10-18)13(17)9-12/h5-6,9,21H,3-4,7-8H2,1-2H3
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0.710n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone


J Med Chem 43: 3344-7 (2000)

More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM26258
PNG
((1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-9,14,15-trim...)
Show SMILES C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12
Show InChI InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
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0.75n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone


J Med Chem 43: 3344-7 (2000)

More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone


J Med Chem 43: 3344-7 (2000)

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


(Rattus norvegicus (Rat))
BDBM50091400
PNG
(4-(3-(4-hydroxybutyl)-4,4-dimethyl-5-oxo-2-thioxoi...)
Show SMILES CC1(C)N(CCCCO)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2S/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
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2.20n/an/an/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone


J Med Chem 43: 3344-7 (2000)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50240606
PNG
((2-methyl-3-(2-morpholinoethyl)-1H-indol-1-yl)(nap...)
Show SMILES Cc1c(CCN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C26H26N2O2/c1-19-21(13-14-27-15-17-30-18-16-27)23-10-4-5-12-25(23)28(19)26(29)24-11-6-8-20-7-2-3-9-22(20)24/h2-12H,13-18H2,1H3
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8.5n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Activity at CB2 receptor (unknown origin)


Eur J Med Chem 43: 513-39 (2008)

More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (human))
BDBM50234418
PNG
((2,3-Dichloro-phenyl)-[5-methoxy-2-methyl-3-(2-mor...)
Show SMILES COc1ccc2n(C(=O)c3cccc(Cl)c3Cl)c(C)c(CCN3CCOCC3)c2c1
Show InChI InChI=1S/C23H24Cl2N2O3/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25/h3-7,14H,8-13H2,1-2H3
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12n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Activity at CB2 receptor (unknown origin)


Eur J Med Chem 43: 513-39 (2008)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50046747
PNG
(2-(6-Amino-purin-9-yl)-5-fluoromethylene-tetrahydr...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C/F)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1-/t6-,7-,10+/m0/s1
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39n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase


J Med Chem 36: 883-7 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
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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39n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase


J Med Chem 36: 883-7 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50046748
PNG
(2-(6-Amino-purin-9-yl)-5-fluoromethylene-tetrahydr...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O\C(=C\F)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C10H10FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h1-3,6-7,10,17-18H,(H2,12,13,14)/b4-1+/t6-,7-,10+/m0/s1
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40n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase


J Med Chem 36: 883-7 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
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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43n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase


J Med Chem 36: 883-7 (1993)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


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

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50368896
PNG
(CHEMBL608056)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](\C=C\I)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028378
PNG
(CHEMBL28799 | Phosphoric acid mono-[5-(5-ethynyl-2...)
Show SMILES OC1CC(OC1COP(O)(O)=O)n1cc(C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H13N2O8P/c1-2-6-4-13(11(16)12-10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h1,4,7-9,14H,3,5H2,(H,12,15,16)(H2,17,18,19)
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100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369257
PNG
(CHEMBL605902)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](\C=N\OCc2ccccc2)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50407233
PNG
(CHEMBL2092790)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\Cl)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369255
PNG
(CHEMBL605900)
Show SMILES CCO\N=C\[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50407232
PNG
(CHEMBL2092789)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](\C=C\Br)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028374
PNG
(CHEMBL278466 | Phosphoric acid mono-[5-(5-chloro-2...)
Show SMILES OC1CC(OC1COP(O)(O)=O)n1cc(Cl)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12ClN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50408149
PNG
(CHEMBL2093112)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CN=O)[C@@H](O)[C@@H]1O
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)

More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM17660
PNG
((2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl...)
Show SMILES N[C@@H](Cn1oc(=O)[nH]c1=O)C(O)=O
Show InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
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260n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by PDSP Ki Database




Biochemistry 24: 2401-5 (1985)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369159
PNG
(CHEMBL610148)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@@H]([C@@H](O)[C@H]1O)C(=O)OCCCl
Show InChI InChI=1S/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?/m0/s1
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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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369158
PNG
(CHEMBL612224)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@@H]([C@@H](O)[C@H]1O)C(=O)OCc1ccccc1
Show InChI InChI=1S/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?/m0/s1
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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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
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=1S/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+/m0/s1
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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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369161
PNG
(CHEMBL610383)
Show SMILES CC(C)COC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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?/m0/s1
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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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369156
PNG
(CHEMBL608072)
Show SMILES CCN(CC)C(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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?/m0/s1
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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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50408148
PNG
(CHEMBL1288616)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CN=O)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50368898
PNG
(CHEMBL604208)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#C)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369162
PNG
(CHEMBL610384)
Show SMILES CCCCOC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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?/m0/s1
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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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369157
PNG
(CHEMBL608915)
Show SMILES CC(C)OC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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?/m0/s1
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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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369393
PNG
(CHEMBL608312)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#CI)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


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

More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM82007
PNG
(L-2-L-2-amino-4-(5-tetrazolyl)butanoic acid | L-gl...)
Show SMILES N[C@@H](CC(C(O)=O)c1nnn[nH]1)C(O)=O
Show InChI InChI=1S/C6H9N5O4/c7-3(6(14)15)1-2(5(12)13)4-8-10-11-9-4/h2-3H,1,7H2,(H,12,13)(H,14,15)(H,8,9,10,11)/t2?,3-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by PDSP Ki Database




Biochemistry 24: 2401-5 (1985)

More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM50007548
PNG
((S)-2-Amino-4-phosphono-butyric acid | (S)-2-amino...)
Show SMILES N[C@@H](CCP(O)(O)=O)C(O)=O
Show InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by PDSP Ki Database




Biochemistry 24: 2401-5 (1985)

More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM17657
PNG
((2S)-2-aminopentanedioic acid | (S)-Glu | D-Glutam...)
Show SMILES N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by PDSP Ki Database




Biochemistry 24: 2401-5 (1985)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369160
PNG
(CHEMBL608025)
Show SMILES COC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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?/m0/s1
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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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369392
PNG
(CHEMBL608911)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#CCl)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028376
PNG
(CHEMBL418764 | Phosphoric acid mono-{3-hydroxy-5-[...)
Show SMILES OCCC#Cc1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H17N2O9P/c16-4-2-1-3-8-6-15(13(19)14-12(8)18)11-5-9(17)10(24-11)7-23-25(20,21)22/h6,9-11,16-17H,2,4-5,7H2,(H,14,18,19)(H2,20,21,22)
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1.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50407975
PNG
(CHEMBL519809)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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+/m0/s1
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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)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028372
PNG
(CHEMBL282570 | Phosphoric acid mono-[5-(2,4-dioxo-...)
Show SMILES OC1CC(OC1COP(O)(O)=O)n1cc(C#Cc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H17N2O8P/c20-13-8-15(27-14(13)10-26-28(23,24)25)19-9-12(16(21)18-17(19)22)7-6-11-4-2-1-3-5-11/h1-5,9,13-15,20H,8,10H2,(H,18,21,22)(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
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50367376
PNG
(CHEMBL605866)
Show SMILES NC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/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?/m0/s1
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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)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028375
PNG
(CHEMBL28820 | Phosphoric acid mono-[5-(5-hex-1-yny...)
Show SMILES CCCCC#Cc1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C15H21N2O8P/c1-2-3-4-5-6-10-8-17(15(20)16-14(10)19)13-7-11(18)12(25-13)9-24-26(21,22)23/h8,11-13,18H,2-4,7,9H2,1H3,(H,16,19,20)(H2,21,22,23)
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2.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50028377
PNG
(CHEMBL29053 | Phosphoric acid mono-{3-hydroxy-5-[5...)
Show SMILES OCC#Cc1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H15N2O9P/c15-3-1-2-7-5-14(12(18)13-11(7)17)10-4-8(16)9(23-10)6-22-24(19,20)21/h5,8-10,15-16H,3-4,6H2,(H,13,17,18)(H2,19,20,21)
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3.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of dTMP synthetase from Lactobacillus casei


J Med Chem 24: 1385-8 (1982)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369380
PNG
(CHEMBL606502)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C=C(Br)Br)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369381
PNG
(CHEMBL612194)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@@H]([C@@H](O)[C@H]1O)C(\Br)=C/Br
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)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50369394
PNG
(CHEMBL608943)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](C#CBr)[C@@H](O)[C@H]1O
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)

More data for this
Ligand-Target Pair
Glutamate-NMDA


(RAT)
BDBM82008
PNG
(2-amino-4-(methylphosphino) butanoic acid | CAS_77...)
Show SMILES CP([O-])(=O)CCC(N)C([O-])=O
Show InChI InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-2
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3.80E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by PDSP Ki Database




Biochemistry 24: 2401-5 (1985)

More data for this
Ligand-Target Pair
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