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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'bartlett' and Initial = 'wj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13|
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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3.80n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy) rate of inactivation by NpcA


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
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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12n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006220
PNG
(3-(6-Amino-purin-9-yl)-5-vinyl-cyclopentane-1,2-di...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](C=C)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C12H15N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2,4-7,9-10,18-19H,1,3H2,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1
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22n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006221
PNG
(3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...)
Show SMILES C[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6+,8+,9-/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006215
PNG
((1'R,2'S,3'R)-9-(2',3'-dihydroxycyclopent-4'-enyl)...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C[C@@H](O)[C@H]1O |c:13|
Show InChI InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6-,8+/m1/s1
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49n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006217
PNG
(3-(6-Amino-purin-9-yl)-5-ethyl-cyclopentane-1,2-di...)
Show SMILES CC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C12H17N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h4-7,9-10,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1
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586n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006219
PNG
(3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...)
Show SMILES C[C@@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
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5.02E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006223
PNG
(5-(6-Amino-purin-9-yl)-3-methyl-cyclopent-3-ene-1,...)
Show SMILES CC1=C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |t:1|
Show InChI InChI=1S/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8-,9+/m1/s1
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9.15E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006216
PNG
(3-(6-Amino-purin-9-yl)-5-phenyl-cyclopentane-1,2-d...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)c1ccccc1
Show InChI InChI=1S/C16H17N5O2/c17-15-12-16(19-7-18-15)21(8-20-12)11-6-10(13(22)14(11)23)9-4-2-1-3-5-9/h1-5,7-8,10-11,13-14,22-23H,6H2,(H2,17,18,19)/t10-,11-,13-,14+/m1/s1
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6.76E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).


J Med Chem 35: 1782-91 (1992)


BindingDB Entry DOI: 10.7270/Q23J3BW0
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50025230
PNG
(9-Amino-1,2,3,4-tetrahydro-1,4-methano-naphthalen-...)
Show SMILES N[C@@H]1C2CCC1c1cc(O)ccc21 |TLB:11:12:1:4.3,7:6:1:4.3,0:1:6.12:4.3|
Show InChI InChI=1S/C11H13NO/c12-11-8-3-4-9(11)10-5-6(13)1-2-7(8)10/h1-2,5,8-9,11,13H,3-4,12H2/t8?,9?,11-/m1/s1
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1.08E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro inhibition of phenylethanolamine N-methyl-transferase (PNMT) activity using radiochemical assay


J Med Chem 29: 1972-82 (1986)


BindingDB Entry DOI: 10.7270/Q2K64JNM
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50024814
PNG
(CHEMBL60005 | Tricyclo[6.2.2.0*2,7*]dodeca-2(7),3,...)
Show SMILES N[C@@H]1CC2CCC1c1ccccc21 |TLB:0:1:7.12:5.4,THB:8:7:1.2:5.4,11:12:1.2:5.4|
Show InChI InChI=1S/C12H15N/c13-12-7-8-5-6-11(12)10-4-2-1-3-9(8)10/h1-4,8,11-12H,5-7,13H2/t8?,11?,12-/m1/s1
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2.58E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro inhibition of phenylethanolamine N-methyl-transferase (PNMT) activity using radiochemical assay


J Med Chem 29: 1972-82 (1986)


BindingDB Entry DOI: 10.7270/Q2K64JNM
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50024839
PNG
(2-Amino-1,2,3,4-tetrahydro-1,4-methano-naphthalen-...)
Show SMILES N[C@@H]1CC2CC1c1ccc(O)cc21 |TLB:0:1:6.12:4,THB:7:6:4:1.2,11:12:4:1.2|
Show InChI InChI=1S/C11H13NO/c12-11-4-6-3-10(11)8-2-1-7(13)5-9(6)8/h1-2,5-6,10-11,13H,3-4,12H2/t6?,10?,11-/m1/s1
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3.04E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro inhibition of phenylethanolamine N-methyl-transferase (PNMT) activity using radiochemical assay


J Med Chem 29: 1972-82 (1986)


BindingDB Entry DOI: 10.7270/Q2K64JNM
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50367282
PNG
(CHEMBL49263)
Show SMILES N[C@@H]1CC2C[C@@H]1c1ccccc21 |TLB:0:1:6.11:4,THB:7:6:4:1.2,10:11:4:1.2|
Show InChI InChI=1S/C11H13N/c12-11-6-7-5-10(11)9-4-2-1-3-8(7)9/h1-4,7,10-11H,5-6,12H2/t7?,10-,11-/m1/s1
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4.79E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro inhibition of phenylethanolamine N-methyl-transferase (PNMT) activity using radiochemical assay


J Med Chem 29: 1972-82 (1986)


BindingDB Entry DOI: 10.7270/Q2K64JNM
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50024843
PNG
(2-Amino-1,2,3,4-tetrahydro-1,4-methano-naphthalene...)
Show SMILES N[C@@H]1CC2CC1c1cc(O)c(O)cc21 |TLB:0:1:6.13:4,THB:7:6:4:1.2,12:13:4:1.2|
Show InChI InChI=1S/C11H13NO2/c12-9-2-5-1-8(9)7-4-11(14)10(13)3-6(5)7/h3-5,8-9,13-14H,1-2,12H2/t5?,8?,9-/m1/s1
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4.87E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro inhibition of phenylethanolamine N-methyl-transferase (PNMT) activity using radiochemical assay


J Med Chem 29: 1972-82 (1986)


BindingDB Entry DOI: 10.7270/Q2K64JNM
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50367284
PNG
(CHEMBL291584)
Show SMILES N[C@@H]1CC2CC1c1cc(O)ccc21 |TLB:0:1:6.12:4,THB:11:12:4:1.2,7:6:4:1.2|
Show InChI InChI=1S/C11H13NO/c12-11-4-6-3-10(11)9-5-7(13)1-2-8(6)9/h1-2,5-6,10-11,13H,3-4,12H2/t6?,10?,11-/m1/s1
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1.11E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro inhibition of phenylethanolamine N-methyl-transferase (PNMT) activity using radiochemical assay


J Med Chem 29: 1972-82 (1986)


BindingDB Entry DOI: 10.7270/Q2K64JNM
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50367283
PNG
(CHEMBL292281)
Show SMILES N[C@@H]1CC2CC1c1c2cccc1O |TLB:0:1:4:6.7,THB:11:6:4:1.2,8:7:4:1.2|
Show InChI InChI=1S/C11H13NO/c12-9-5-6-4-8(9)11-7(6)2-1-3-10(11)13/h1-3,6,8-9,13H,4-5,12H2/t6?,8?,9-/m1/s1
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3.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro inhibition of phenylethanolamine N-methyl-transferase (PNMT) activity using radiochemical assay


J Med Chem 29: 1972-82 (1986)


BindingDB Entry DOI: 10.7270/Q2K64JNM
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50025229
PNG
(9-Amino-1,2,3,4-tetrahydro-1,4-methano-naphthalen-...)
Show SMILES N[C@@H]1C2CCC1c1c2cccc1O |TLB:11:6:1:4.3,0:1:7.6:4.3,8:7:1:4.3|
Show InChI InChI=1S/C11H13NO/c12-11-7-4-5-8(11)10-6(7)2-1-3-9(10)13/h1-3,7-8,11,13H,4-5,12H2/t7?,8?,11-/m1/s1
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4.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro inhibition of phenylethanolamine N-methyl-transferase (PNMT) activity using radiochemical assay


J Med Chem 29: 1972-82 (1986)


BindingDB Entry DOI: 10.7270/Q2K64JNM
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50024830
PNG
(2-Amino-1,2,3,4-tetrahydro-1,4-methano-naphthalen-...)
Show SMILES N[C@@H]1CC2CC1c1cccc(O)c21 |TLB:0:1:6.12:4,THB:10:12:4:1.2,7:6:4:1.2|
Show InChI InChI=1S/C11H13NO/c12-9-5-6-4-8(9)7-2-1-3-10(13)11(6)7/h1-3,6,8-9,13H,4-5,12H2/t6?,8?,9-/m1/s1
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1.00E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested in vitro inhibition of phenylethanolamine N-methyl-transferase (PNMT) activity using radiochemical assay


J Med Chem 29: 1972-82 (1986)


BindingDB Entry DOI: 10.7270/Q2K64JNM
More data for this
Ligand-Target Pair