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Compile Data Set for Download or QSAR

Found 204 hits of ic50 data for polymerid = 50000561,50002182,50002390,50005075   
Target
(Institution)
LigandTarget
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)
BDBM50018507
PNG
(CHEMBL3290657)
Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13FN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018501
PNG
(CHEMBL3290650)
Show SMILES Nc1nccn2c(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H14N4O2/c12-10-11-14-5-7(15(11)4-3-13-10)6-1-2-8(16)9(6)17/h3-6,8-9,16-17H,1-2H2,(H2,12,13)/t6-,8+,9-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50006218
PNG
((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens)
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018508
PNG
(CHEMBL3290658)
Show SMILES Nc1ncc(Cl)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13ClN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018533
PNG
(CHEMBL3290668)
Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C(F)C[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12F2N4O2/c12-4-1-6(18)10(19)9(4)17-3-16-7-8(17)5(13)2-15-11(7)14/h2-4,6,9-10,18-19H,1H2,(H2,14,15)/t4?,6-,9-,10-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050862
PNG
(CHEMBL3322562)
Show SMILES Cl.CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C28H31Cl2N5O3.ClH/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24;/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36);1H
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n/an/a 5n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050862
PNG
(CHEMBL3322562)
Show SMILES Cl.CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C28H31Cl2N5O3.ClH/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24;/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36);1H
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n/an/a 5n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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n/an/a 7.20n/an/an/an/an/an/a


TBA

Assay Description
Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50405728
PNG
(CHEMBL2115462)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@H]1F
Show InChI InChI=1S/C11H14FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-5,7-9,18-20H,1H2,(H2,13,14,15)/t4-,5+,7+,8+,9-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50105901
PNG
(CHEMBL3597832)
Show SMILES CCNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C29H33Cl2N5O3.ClH/c1-3-32-14-15-33-28(37)19-35(20-29(38)34(2)36-17-21-6-4-5-7-22(21)18-36)26-16-24(31)10-13-27(26)39-25-11-8-23(30)9-12-25;/h4-13,16,32H,3,14-15,17-20H2,1-2H3,(H,33,37);1H
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n/an/a 8.5n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018514
PNG
(CHEMBL3290663)
Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13FN4O3/c12-4-2-14-11(13)7-8(4)16(3-15-7)5-1-6(17)10(19)9(5)18/h2-3,5-6,9-10,17-19H,1H2,(H2,13,14)/t5-,6+,9+,10-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050877
PNG
(CHEMBL3322547)
Show SMILES CN(N1Cc2ccccc2C1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C31H35Cl2N5O3/c1-35(38-19-23-6-2-3-7-24(23)20-38)31(40)22-37(21-30(39)34-14-17-36-15-4-5-16-36)28-18-26(33)10-13-29(28)41-27-11-8-25(32)9-12-27/h2-3,6-13,18H,4-5,14-17,19-22H2,1H3,(H,34,39)
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n/an/a 13n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050877
PNG
(CHEMBL3322547)
Show SMILES CN(N1Cc2ccccc2C1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C31H35Cl2N5O3/c1-35(38-19-23-6-2-3-7-24(23)20-38)31(40)22-37(21-30(39)34-14-17-36-15-4-5-16-36)28-18-26(33)10-13-29(28)41-27-11-8-25(32)9-12-27/h2-3,6-13,18H,4-5,14-17,19-22H2,1H3,(H,34,39)
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n/an/a 13n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018508
PNG
(CHEMBL3290658)
Show SMILES Nc1ncc(Cl)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13ClN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50281613
PNG
(3-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-5-hydroxyme...)
Show SMILES Nc1ccnc2n(cnc12)[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H16N4O3/c13-7-1-2-14-12-9(7)15-5-16(12)8-3-6(4-17)10(18)11(8)19/h1-2,5-6,8,10-11,17-19H,3-4H2,(H2,13,14)/t6-,8-,10-,11+/m1/s1
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018514
PNG
(CHEMBL3290663)
Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13FN4O3/c12-4-2-14-11(13)7-8(4)16(3-15-7)5-1-6(17)10(19)9(5)18/h2-3,5-6,9-10,17-19H,1H2,(H2,13,14)/t5-,6+,9+,10-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018529
PNG
(CHEMBL3290665)
Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C=C[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H11FN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h1-4,6-7,10,17-18H,(H2,13,14)/t6-,7-,10+/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50316222
PNG
(CHEMBL1095280 | D-ERITADENINE | eritadenine)
Show SMILES Nc1ncnc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12
Show InChI InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Boston College

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-L-homocysteine hydrolase in intact rat hepatocytes


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosylhomocysteinase


(Homo sapiens)
BDBM50281612
PNG
(5-(4-Amino-imidazo[4,5-c]pyridin-1-yl)-3-hydroxyme...)
Show SMILES Nc1nccc2n(cnc12)C1C=C(CO)C(O)C1O
Show InChI InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)
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n/an/a 31n/an/an/an/an/an/a


TBA

Assay Description
Tested for inhibitory concentration against S-adenosyl-homocysteine hydrolase


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018509
PNG
(CHEMBL3290659)
Show SMILES Cc1cnc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c12
Show InChI InChI=1S/C12H16N4O2/c1-6-4-14-12(13)9-10(6)16(5-15-9)7-2-3-8(17)11(7)18/h4-5,7-8,11,17-18H,2-3H2,1H3,(H2,13,14)/t7-,8-,11+/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018507
PNG
(CHEMBL3290657)
Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H13FN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50029130
PNG
(Adenosine dialdehyde | CHEMBL165876)
Show SMILES Nc1ncnc2n(cnc12)[C@H](O[C@H](CO)C=O)C=O
Show InChI InChI=1S/C10H11N5O4/c11-9-8-10(13-4-12-9)15(5-14-8)7(3-18)19-6(1-16)2-17/h1,3-7,17H,2H2,(H2,11,12,13)/t6-,7+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018512
PNG
(CHEMBL3290662)
Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1C[C@H](F)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C11H12F2N4O2/c12-4-1-6(10(19)9(4)18)17-3-16-7-8(17)5(13)2-15-11(7)14/h2-4,6,9-10,18-19H,1H2,(H2,14,15)/t4-,6+,9+,10-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050874
PNG
(CHEMBL3322550)
Show SMILES COC(=O)N1CCN(CC1)N(C)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C29H38Cl2N6O5/c1-33(37-17-15-35(16-18-37)29(40)41-2)28(39)21-36(20-27(38)32-11-14-34-12-3-4-13-34)25-19-23(31)7-10-26(25)42-24-8-5-22(30)6-9-24/h5-10,19H,3-4,11-18,20-21H2,1-2H3,(H,32,38)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050874
PNG
(CHEMBL3322550)
Show SMILES COC(=O)N1CCN(CC1)N(C)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C29H38Cl2N6O5/c1-33(37-17-15-35(16-18-37)29(40)41-2)28(39)21-36(20-27(38)32-11-14-34-12-3-4-13-34)25-19-23(31)7-10-26(25)42-24-8-5-22(30)6-9-24/h5-10,19H,3-4,11-18,20-21H2,1-2H3,(H,32,38)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050868
PNG
(CHEMBL3322556)
Show SMILES CC(C)NCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C31H36Cl2N4O3/c1-21(2)34-14-15-35-30(38)19-37(20-31(39)36(3)26-16-22-6-4-5-7-23(22)17-26)28-18-25(33)10-13-29(28)40-27-11-8-24(32)9-12-27/h4-13,18,21,26,34H,14-17,19-20H2,1-3H3,(H,35,38)
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n/an/a 49n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50105907
PNG
(CHEMBL3597818)
Show SMILES CC(C)N(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C36H44Cl2N4O5/c1-24(2)42(35(45)47-36(3,4)5)18-17-39-33(43)22-41(23-34(44)40(6)29-19-25-9-7-8-10-26(25)20-29)31-21-28(38)13-16-32(31)46-30-14-11-27(37)12-15-30/h7-16,21,24,29H,17-20,22-23H2,1-6H3,(H,39,43)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050875
PNG
(CHEMBL3322549)
Show SMILES CN(N1CCN(CC1)S(C)(=O)=O)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C28H38Cl2N6O5S/c1-32(35-15-17-36(18-16-35)42(2,39)40)28(38)21-34(20-27(37)31-11-14-33-12-3-4-13-33)25-19-23(30)7-10-26(25)41-24-8-5-22(29)6-9-24/h5-10,19H,3-4,11-18,20-21H2,1-2H3,(H,31,37)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050875
PNG
(CHEMBL3322549)
Show SMILES CN(N1CCN(CC1)S(C)(=O)=O)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C28H38Cl2N6O5S/c1-32(35-15-17-36(18-16-35)42(2,39)40)28(38)21-34(20-27(37)31-11-14-33-12-3-4-13-33)25-19-23(30)7-10-26(25)41-24-8-5-22(29)6-9-24/h5-10,19H,3-4,11-18,20-21H2,1-2H3,(H,31,37)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


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

Curated by ChEMBL


Assay Description
Evaluated for the 50% inhibition of S-Adenosyl-homocysteine (AdoHcy) hydrolase L929 lysate from murine L-929 cells


J Med Chem 31: 1729-38 (1988)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050884
PNG
(CHEMBL3322540)
Show SMILES CN(C1Cc2ccccc2C1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C32H36Cl2N4O3/c1-36(27-18-23-6-2-3-7-24(23)19-27)32(40)22-38(21-31(39)35-14-17-37-15-4-5-16-37)29-20-26(34)10-13-30(29)41-28-11-8-25(33)9-12-28/h2-3,6-13,20,27H,4-5,14-19,21-22H2,1H3,(H,35,39)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050884
PNG
(CHEMBL3322540)
Show SMILES CN(C1Cc2ccccc2C1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C32H36Cl2N4O3/c1-36(27-18-23-6-2-3-7-24(23)19-27)32(40)22-38(21-31(39)35-14-17-37-15-4-5-16-37)29-20-26(34)10-13-30(29)41-28-11-8-25(33)9-12-28/h2-3,6-13,20,27H,4-5,14-19,21-22H2,1H3,(H,35,39)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50006218
PNG
((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens)
BDBM50105908
PNG
(CHEMBL3597817)
Show SMILES CCN(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C35H42Cl2N4O5/c1-6-40(34(44)46-35(2,3)4)18-17-38-32(42)22-41(23-33(43)39(5)28-19-24-9-7-8-10-25(24)20-28)30-21-27(37)13-16-31(30)45-29-14-11-26(36)12-15-29/h7-16,21,28H,6,17-20,22-23H2,1-5H3,(H,38,42)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050869
PNG
(CHEMBL3322555)
Show SMILES CCNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C30H34Cl2N4O3/c1-3-33-14-15-34-29(37)19-36(20-30(38)35(2)25-16-21-6-4-5-7-22(21)17-25)27-18-24(32)10-13-28(27)39-26-11-8-23(31)9-12-26/h4-13,18,25,33H,3,14-17,19-20H2,1-2H3,(H,34,37)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050870
PNG
(CHEMBL3322554)
Show SMILES CNCCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C29H32Cl2N4O3/c1-32-13-14-33-28(36)18-35(19-29(37)34(2)24-15-20-5-3-4-6-21(20)16-24)26-17-23(31)9-12-27(26)38-25-10-7-22(30)8-11-25/h3-12,17,24,32H,13-16,18-19H2,1-2H3,(H,33,36)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50105899
PNG
(CHEMBL3597816)
Show SMILES CN(CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C34H40Cl2N4O5/c1-34(2,3)45-33(43)38(4)17-16-37-31(41)21-40(22-32(42)39(5)27-18-23-8-6-7-9-24(23)19-27)29-20-26(36)12-15-30(29)44-28-13-10-25(35)11-14-28/h6-15,20,27H,16-19,21-22H2,1-5H3,(H,37,41)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50019042
PNG
(3-(6-Amino-purin-9-yl)-5-hydroxymethyl-4-methylene...)
Show SMILES Nc1ncnc2n(cnc12)C1C(O)C(O)C(CO)C1=C
Show InChI InChI=1S/C12H15N5O3/c1-5-6(2-18)9(19)10(20)8(5)17-4-16-7-11(13)14-3-15-12(7)17/h3-4,6,8-10,18-20H,1-2H2,(H2,13,14,15)
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n/an/a 80n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050883
PNG
(CHEMBL3322541)
Show SMILES CN(C1CCc2ccccc2C1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1/C33H38Cl2N4O3/c1-37(28-12-8-24-6-2-3-7-25(24)20-28)33(41)23-39(22-32(40)36-16-19-38-17-4-5-18-38)30-21-27(35)11-15-31(30)42-29-13-9-26(34)10-14-29/h2-3,6-7,9-11,13-15,21,28H,4-5,8,12,16-20,22-23H2,1H3,(H,36,40)
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n/an/a 81n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050883
PNG
(CHEMBL3322541)
Show SMILES CN(C1CCc2ccccc2C1)C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1/C33H38Cl2N4O3/c1-37(28-12-8-24-6-2-3-7-25(24)20-28)33(41)23-39(22-32(40)36-16-19-38-17-4-5-18-38)30-21-27(35)11-15-31(30)42-29-13-9-26(34)10-14-29/h2-3,6-7,9-11,13-15,21,28H,4-5,8,12,16-20,22-23H2,1H3,(H,36,40)
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n/an/a 81n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50018505
PNG
(CHEMBL3290655)
Show SMILES Nc1nc(F)nc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H12FN5O2/c11-10-14-8(12)6-9(15-10)16(3-13-6)4-1-2-5(17)7(4)18/h3-5,7,17-18H,1-2H2,(H2,12,14,15)/t4-,5-,7+/m1/s1
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n/an/a 98n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50105904
PNG
(CHEMBL3597821)
Show SMILES CN(C1Cc2ccccc2C1)C(=O)CN(CC(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1/C36H42Cl2N4O5/c1-36(2,3)47-35(45)42-17-7-10-28(42)21-39-33(43)22-41(23-34(44)40(4)29-18-24-8-5-6-9-25(24)19-29)31-20-27(38)13-16-32(31)46-30-14-11-26(37)12-15-30/h5-6,8-9,11-16,20,28-29H,7,10,17-19,21-23H2,1-4H3,(H,39,43)/t28-/s2
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n/an/a 110n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050865
PNG
(CHEMBL3322559)
Show SMILES CN(C1Cc2ccccc2C1)C(=O)CN(CC(=O)NC[C@@H]1CCCN1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1/C31H34Cl2N4O3/c1-36(26-15-21-5-2-3-6-22(21)16-26)31(39)20-37(19-30(38)35-18-25-7-4-14-34-25)28-17-24(33)10-13-29(28)40-27-11-8-23(32)9-12-27/h2-3,5-6,8-13,17,25-26,34H,4,7,14-16,18-20H2,1H3,(H,35,38)/t25-/s2
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n/an/a 110n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050871
PNG
(CHEMBL3322553)
Show SMILES CN(C)CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C30H34Cl2N4O3/c1-34(2)15-14-33-29(37)19-36(20-30(38)35(3)25-16-21-6-4-5-7-22(21)17-25)27-18-24(32)10-13-28(27)39-26-11-8-23(31)9-12-26/h4-13,18,25H,14-17,19-20H2,1-3H3,(H,33,37)
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n/an/a 130n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050871
PNG
(CHEMBL3322553)
Show SMILES CN(C)CCNC(=O)CN(CC(=O)N(C)C1Cc2ccccc2C1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C30H34Cl2N4O3/c1-34(2)15-14-33-29(37)19-36(20-30(38)35(3)25-16-21-6-4-5-7-22(21)17-25)27-18-24(32)10-13-28(27)39-26-11-8-23(31)9-12-26/h4-13,18,25H,14-17,19-20H2,1-3H3,(H,33,37)
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n/an/a 130n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50105902
PNG
(CHEMBL3597823)
Show SMILES CN(C1Cc2ccccc2C1)C(=O)CN(CC(=O)NCC1CCCCN1C(=O)OC(C)(C)C)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1/C37H44Cl2N4O5/c1-37(2,3)48-36(46)43-18-8-7-11-29(43)22-40-34(44)23-42(24-35(45)41(4)30-19-25-9-5-6-10-26(25)20-30)32-21-28(39)14-17-33(32)47-31-15-12-27(38)13-16-31/h5-6,9-10,12-17,21,29-30H,7-8,11,18-20,22-24H2,1-4H3,(H,40,44)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human S-adenosyl-L-homocysteine hydrolase assessed as hydrolysis of AdoHcy after 8 mins by HPLC analysis


Bioorg Med Chem 23: 4952-69 (2015)

More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50050863
PNG
(CHEMBL3322561)
Show SMILES CN(C1Cc2ccccc2C1)C(=O)CN(CC(=O)NCC1CCCCN1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1
Show InChI InChI=1/C32H36Cl2N4O3/c1-37(27-16-22-6-2-3-7-23(22)17-27)32(40)21-38(20-31(39)36-19-26-8-4-5-15-35-26)29-18-25(34)11-14-30(29)41-28-12-9-24(33)10-13-28/h2-3,6-7,9-14,18,26-27,35H,4-5,8,15-17,19-21H2,1H3,(H,36,39)
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Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant S-adenosyl-L-homocysteine hydrolase assessed as AdoHcy hydrolysis activity by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens)
BDBM50405727
PNG
(CHEMBL2115031)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@@H]1F
Show InChI InChI=1S/C11H14FN5O3/c12-5-4(1-18)8(19)9(20)7(5)17-3-16-6-10(13)14-2-15-11(6)17/h2-5,7-9,18-20H,1H2,(H2,13,14,15)/t4-,5-,7+,8+,9-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Syntex Research

Curated by ChEMBL


Assay Description
Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes


J Med Chem 31: 1798-804 (1988)

More data for this
Ligand-Target Pair
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