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106 similar compounds to monomer 28422

Compile data set for download or QSAR
Wt: 297.3
BDBM22111
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Wt: 326.3
BDBM28454
Wt: 312.3
BDBM28455
Wt: 331.7
BDBM82037
Wt: 339.4
BDBM82524
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Wt: 283.3
BDBM84862
Wt: 371.4
BDBM84866
Wt: 384.4
BDBM92642
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Wt: 384.4
BDBM50009672
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Wt: 482.6
BDBM50095449
Wt: 425.5
BDBM50095450
Wt: 384.4
BDBM50109313
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Wt: 384.4
BDBM50142501
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Wt: 400.4
BDBM50142502
Wt: 313.3
BDBM50142504
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Displayed 1 to 15 (of 104 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 113 hits for monomerid = 22111,28454,28455,82037,82524,84862,84866,92642,50009672,50095449,50095450,50109313,50142501,50142502,50142504   
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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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150n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]CCPA from adenosine A1 receptor of rat cortical membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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160n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter


J Med Chem 55: 8066-74 (2012)


Article DOI: 10.1021/jm300917h
BindingDB Entry DOI: 10.7270/Q2TD9ZGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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160n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor


J Med Chem 56: 8972-83 (2013)


Article DOI: 10.1021/jm4007752
BindingDB Entry DOI: 10.7270/Q2D50PDQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82037
PNG
(2-Chloro-5'-methylthioado)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12
Show InChI InChI=1S/C11H14ClN5O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6-,7-,10-/m1/s1
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206n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)


BindingDB Entry DOI: 10.7270/Q2MK6BDV
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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210n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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240n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]R-PIA from adenosine A1 receptor of rat cortical membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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281n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)


BindingDB Entry DOI: 10.7270/Q2MK6BDV
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific


(Homo sapiens (Human))
BDBM92642
PNG
(SAH)
Show SMILES NC(CCSCC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7?,9-,10-,13?/m1/s1
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320n/an/a 71n/an/an/an/an/a



Epizyme Inc.



Assay Description
Assay of DOT1L enzymatic activity were performed under balanced conditions using a radiometric assay.


Chem Biol Drug Des 80: 971-80 (2012)


Article DOI: 10.1111/cbdd.12050
BindingDB Entry DOI: 10.7270/Q2Z89B12
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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400n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CARM1 (unknown origin)


J Med Chem 56: 8972-83 (2013)


Article DOI: 10.1021/jm4007752
BindingDB Entry DOI: 10.7270/Q2D50PDQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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400n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of PRMT1


J Med Chem 55: 8066-74 (2012)


Article DOI: 10.1021/jm300917h
BindingDB Entry DOI: 10.7270/Q2TD9ZGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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570n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin)


J Med Chem 56: 8972-83 (2013)


Article DOI: 10.1021/jm4007752
BindingDB Entry DOI: 10.7270/Q2D50PDQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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680n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cells


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Histone-arginine methyltransferase CARM1


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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860n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CARM1


J Med Chem 55: 8066-74 (2012)


Article DOI: 10.1021/jm300917h
BindingDB Entry DOI: 10.7270/Q2TD9ZGG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)


BindingDB Entry DOI: 10.7270/Q2MK6BDV
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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1.13E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]-MSX-2 from Adenosine A2A receptor of rat striatal membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM82524
PNG
(5'-Deoxy-5'-isobutylthioadenosine | 5'...)
Show SMILES CC(C)CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
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1.14E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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1.18E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from Adenosine A2A receptor of rat striatal membranes


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM82037
PNG
(2-Chloro-5'-methylthioado)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)nc(Cl)nc12
Show InChI InChI=1S/C11H14ClN5O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6-,7-,10-/m1/s1
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1.88E+3n/an/an/an/an/an/an/an/a



Warner-Lambert/Parke-Davis Pharmaceutical Research

Curated by PDSP Ki Database




Mol Pharmacol 29: 331-46 (1986)


BindingDB Entry DOI: 10.7270/Q2MK6BDV
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant towards indole N-methyl-transferase


J Med Chem 26: 1470-7 (1983)


Article DOI: 10.1021/jm00364a021
BindingDB Entry DOI: 10.7270/Q2FQ9X65
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADORA3


(RAT)
BDBM82524
PNG
(5'-Deoxy-5'-isobutylthioadenosine | 5'...)
Show SMILES CC(C)CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
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3.63E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM84862
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 6)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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4.00E+3n/an/an/an/an/an/an/an/a



UMR 6519

Curated by ChEMBL


Assay Description
Binding affinity for human placental S-adenosyl-homocysteine hydrolase


Bioorg Med Chem Lett 14: 5803-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.051
BindingDB Entry DOI: 10.7270/Q2MW2HX7
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SUV39H1


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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4.90E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of SUV39H1


J Med Chem 55: 8066-74 (2012)


Article DOI: 10.1021/jm300917h
BindingDB Entry DOI: 10.7270/Q2TD9ZGG
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM82524
PNG
(5'-Deoxy-5'-isobutylthioadenosine | 5'...)
Show SMILES CC(C)CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
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6.89E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database




Mol Pharmacol 45: 1101-11 (1994)


BindingDB Entry DOI: 10.7270/Q26Q1VR9
More data for this
Ligand-Target Pair
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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8.20E+3n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Binding affinity towards human adenosine A2B receptor in VA13 fibroblasts as inhibition of adenylate cyclase at 10 uM; Less than 10% inhibition


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Histamine N-methyltransferase


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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1.05E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against Histamine N-methyl-transferase


J Med Chem 28: 478-82 (1985)


Article DOI: 10.1021/jm00382a016
BindingDB Entry DOI: 10.7270/Q2WM1DZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2b


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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1.39E+4n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]PSB-298 from human adenosine A2B receptor expressed in HEK293 cells at 10 uM; Less than 10% inhibition


J Med Chem 47: 2243-55 (2004)


Article DOI: 10.1021/jm031092g
BindingDB Entry DOI: 10.7270/Q2VQ33FT
More data for this
Ligand-Target Pair
Histamine N-methyltransferase


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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1.81E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against Histamine N-methyl-transferase


J Med Chem 28: 478-82 (1985)


Article DOI: 10.1021/jm00382a016
BindingDB Entry DOI: 10.7270/Q2WM1DZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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2.90E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against PNMT


J Med Chem 28: 478-82 (1985)


Article DOI: 10.1021/jm00382a016
BindingDB Entry DOI: 10.7270/Q2WM1DZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50142502
PNG
(2-Amino-4-[(2S,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,...)
Show SMILES N[C@@H](CCS(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O6S/c15-6(14(23)24)1-2-27(25)3-7-9(21)10(22)13(26-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+,27?/m0/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


Bioorg Med Chem Lett 14: 1661-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.051
BindingDB Entry DOI: 10.7270/Q26H4HZX
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50142501
PNG
((+/-)-2-amino-4-(((2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7-,9-,10-,13-/m1/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


Bioorg Med Chem Lett 14: 1661-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.051
BindingDB Entry DOI: 10.7270/Q26H4HZX
More data for this
Ligand-Target Pair
rRNA adenine N-6-methyltransferase


(Streptococcus pneumoniae)
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



Université de Montréal

Curated by ChEMBL


Assay Description
Inhibition of ErmAM methylase


Bioorg Med Chem Lett 10: 433-7 (2000)


Article DOI: 10.1016/s0960-894x(00)00021-4
BindingDB Entry DOI: 10.7270/Q29G5M11
More data for this
Ligand-Target Pair
rRNA adenine N-6-methyltransferase


(Streptococcus pneumoniae)
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against ErmAM methylase


J Med Chem 42: 3852-9 (1999)


Article DOI: 10.1021/jm990293a
BindingDB Entry DOI: 10.7270/Q21Z43MD
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50142502
PNG
(2-Amino-4-[(2S,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,...)
Show SMILES N[C@@H](CCS(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O6S/c15-6(14(23)24)1-2-27(25)3-7-9(21)10(22)13(26-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+,27?/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


Bioorg Med Chem Lett 14: 1661-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.051
BindingDB Entry DOI: 10.7270/Q26H4HZX
More data for this
Ligand-Target Pair
Phenylethanolamine N-methyltransferase


(Bos taurus (bovine))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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6.23E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant was evaluated against PNMT


J Med Chem 28: 478-82 (1985)


Article DOI: 10.1021/jm00382a016
BindingDB Entry DOI: 10.7270/Q2WM1DZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM82524
PNG
(5'-Deoxy-5'-isobutylthioadenosine | 5'...)
Show SMILES CC(C)CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
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1.05E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition constant for the compound was determined against the recombinant rat liver AdoHyc hydrolase (MV1304/pUCSAH)


Bioorg Med Chem Lett 12: 457-60 (2002)


Article DOI: 10.1016/s0960-894x(01)00789-2
BindingDB Entry DOI: 10.7270/Q2T1546N
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


Bioorg Med Chem Lett 14: 1661-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.051
BindingDB Entry DOI: 10.7270/Q26H4HZX
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50142502
PNG
(2-Amino-4-[(2S,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,...)
Show SMILES N[C@@H](CCS(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O6S/c15-6(14(23)24)1-2-27(25)3-7-9(21)10(22)13(26-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+,27?/m0/s1
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1.50E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


Bioorg Med Chem Lett 14: 1661-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.051
BindingDB Entry DOI: 10.7270/Q26H4HZX
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50109313
PNG
(4-[5-(6-amino-9H-9-purinyl)-3,4-dihydroxy-(3S,4R)-...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7?,9+,10+,13?/m0/s1
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3.45E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition constant for the compound was determined against the recombinant rat liver AdoHyc hydrolase (MV1304/pUCSAH)


Bioorg Med Chem Lett 12: 457-60 (2002)


Article DOI: 10.1016/s0960-894x(01)00789-2
BindingDB Entry DOI: 10.7270/Q2T1546N
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50142504
PNG
((2R,3R,4S,5S)-2-(6-Amino-purin-9-yl)-5-methanesulf...)
Show SMILES CS(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O4S/c1-21(19)2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-,21?/m1/s1
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5.00E+5n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


Bioorg Med Chem Lett 14: 1661-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.051
BindingDB Entry DOI: 10.7270/Q26H4HZX
More data for this
Ligand-Target Pair
Indolethylamine N-methyltransferase


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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7.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant towards indole N-methyl-transferase


J Med Chem 26: 1470-7 (1983)


Article DOI: 10.1021/jm00364a021
BindingDB Entry DOI: 10.7270/Q2FQ9X65
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Rattus norvegicus)
BDBM50109313
PNG
(4-[5-(6-amino-9H-9-purinyl)-3,4-dihydroxy-(3S,4R)-...)
Show SMILES Nc1ncnc2n(cnc12)C1OC(CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7?,9+,10+,13?/m0/s1
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1.09E+6n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition constant for the compound was determined against the recombinant rat liver AdoHyc hydrolase (MV1304/pUCSAH)


Bioorg Med Chem Lett 12: 457-60 (2002)


Article DOI: 10.1016/s0960-894x(01)00789-2
BindingDB Entry DOI: 10.7270/Q2T1546N
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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1.50E+6n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie

Curated by ChEMBL


Assay Description
Inhibition constant against Escherichia coli cyclopropane fatty acid synthase


Bioorg Med Chem Lett 14: 1661-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.051
BindingDB Entry DOI: 10.7270/Q26H4HZX
More data for this
Ligand-Target Pair
Catechol O-methyltransferase (MB-COMT)


(Homo sapiens (Human))
BDBM22111
PNG
((2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(methyl...)
Show SMILES CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
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>5.40E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of Catechol O-methyltransferase using radiochemical assay


J Med Chem 24: 1271-7 (1982)


Article DOI: 10.1021/jm00143a002
BindingDB Entry DOI: 10.7270/Q26D5TJM
More data for this
Ligand-Target Pair
Spermidine synthase


(Homo sapiens (Human))
BDBM50095449
PNG
(2-[1-(2-Amino-ethyl)-6-(3-amino-propylamino)-hexyl...)
Show SMILES NCCCNCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C21H38N8O3S/c22-7-4-10-25-9-3-1-2-5-14(6-8-23)33-11-15-17(30)18(31)21(32-15)29-13-28-16-19(24)26-12-27-20(16)29/h12-15,17-18,21,25,30-31H,1-11,22-23H2,(H2,24,26,27)/t14?,15-,17-,18-,21-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Inhibition of spermine synthase activity in rat ventral prostrate was evaluated at 100 uM


J Med Chem 32: 1300-7 (1989)


Article DOI: 10.1021/jm00126a026
BindingDB Entry DOI: 10.7270/Q2VH5Q1K
More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50095449
PNG
(2-[1-(2-Amino-ethyl)-6-(3-amino-propylamino)-hexyl...)
Show SMILES NCCCNCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C21H38N8O3S/c22-7-4-10-25-9-3-1-2-5-14(6-8-23)33-11-15-17(30)18(31)21(32-15)29-13-28-16-19(24)26-12-27-20(16)29/h12-15,17-18,21,25,30-31H,1-11,22-23H2,(H2,24,26,27)/t14?,15-,17-,18-,21-/m1/s1
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n/an/a>1.30E+4n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Inhibition of spermidine synthase activity was evaluated


J Med Chem 32: 1300-7 (1989)


Article DOI: 10.1021/jm00126a026
BindingDB Entry DOI: 10.7270/Q2VH5Q1K
More data for this
Ligand-Target Pair
Spermidine synthase


(Homo sapiens (Human))
BDBM50095450
PNG
(2-[6-Amino-1-(2-amino-ethyl)-hexylsulfanylmethyl]-...)
Show SMILES NCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Rensselaer Polytechnic Institute

Curated by ChEMBL


Assay Description
Inhibition of spermine synthase activity in rat ventral prostrate was evaluated


J Med Chem 32: 1300-7 (1989)


Article DOI: 10.1021/jm00126a026
BindingDB Entry DOI: 10.7270/Q2VH5Q1K
More data for this
Ligand-Target Pair
Spermidine synthase


(Rattus norvegicus)
BDBM50095450
PNG
(2-[6-Amino-1-(2-amino-ethyl)-hexylsulfanylmethyl]-...)
Show SMILES NCCCCCC(CCN)SC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/t11?,12-,14-,15-,18-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against spermidine synthase


J Med Chem 24: 1277-84 (1982)


Article DOI: 10.1021/jm00143a003
BindingDB Entry DOI: 10.7270/Q2XP763C
More data for this
Ligand-Target Pair
Pantothenate synthetase


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84862
PNG
(5'-Deoxy-5'-thiodenosine scaffold, 6)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
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n/an/an/a 3.80E+5n/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis Pantothenate synthetase by ITC method


J Med Chem 54: 915-29 (2011)


Article DOI: 10.1021/jm101121s
BindingDB Entry DOI: 10.7270/Q2NS0W23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
DNA (cytosine-5)-methyltransferase 1 (DNMT1)


(Homo sapiens (Human))
BDBM50009672
PNG
(AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...)
Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of full length N-terminal His6-tagged human DNMT1 after 1 hr by fluorescence analysis


J Med Chem 55: 1731-50 (2012)


Article DOI: 10.1021/jm2016182
BindingDB Entry DOI: 10.7270/Q22F7PHC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
S-adenosylmethionine decarboxylase 1


(Homo sapiens (Human))
BDBM28454
PNG
(AdoMet substrate analogue, 25b | {[(2S,3S,4R,5R)-5...)
Show SMILES C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c(C)nc2c(N)ncnc12
Show InChI InChI=1S/C13H20N5O3S/c1-6-17-8-11(14)15-5-16-12(8)18(6)13-10(20)9(19)7(21-13)4-22(2)3/h5,7,9-10,13,19-20H,4H2,1-3H3,(H2,14,15,16)/q+1/t7-,9-,10-,13-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Cornell University



Assay Description
The C-terminal his-tagged AdoMetDC was assayed by measuring the release of 14CO2 from S-adenosyl-L-[carboxy-14C]methionine (Amersham Pharmacia Biotec...


J Med Chem 52: 1388-407 (2009)


Article DOI: 10.1021/jm801126a
BindingDB Entry DOI: 10.7270/Q2222S3J
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 113 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 22111,28454,28455,82037,82524,84862,84866,92642,50009672,50095449,50095450,50109313,50142501,50142502,50142504
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Pantothenate synthetase

(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84862
JPEG
(5'-Deoxy-5'-thiodenosine scaffold, 6)
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n/an/a-22.4n/a7.6025



University of Cambridge





Chembiochem 10: 2772-9 (2009)

Pantothenate synthetase

(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM84866
JPEG
(5'-Deoxy-5'-thiodenosine scaffold, 18)
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n/an/a-29.9n/a7.6025



University of Cambridge





Chembiochem 10: 2772-9 (2009)