BindingDB logo
myBDB logout

127 similar compounds to monomer 50142503

Compile data set for download or QSAR
Wt: 297.3
BDBM22111
Purchase
Wt: 398.4
BDBM28422
Purchase
Wt: 326.3
BDBM28454
Wt: 312.3
BDBM28455
Wt: 307.3
BDBM50228351
Wt: 384.4
BDBM50009672
Purchase
Wt: 482.6
BDBM50095449
Wt: 425.5
BDBM50095450
Wt: 384.4
BDBM50109313
Purchase
Wt: 384.4
BDBM50142501
Purchase
Wt: 400.4
BDBM50142502
Wt: 313.3
BDBM50142504
Purchase
Wt: 416.4
BDBM50142505
Purchase
Wt: 329.3
BDBM50142506
Wt: 501.7
BDBM50142498
Displayed 1 to 15 (of 113 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 127 hits for monomerid = 22111,28422,28454,28455,50228351,50009672,50095449,50095450,50109313,50142501,50142502,50142504,50142505,50142506,50142498   
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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))
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PubMed
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-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
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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
PDB

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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 A1


(Rattus norvegicus (rat))
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
675n/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 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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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 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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
KEGG

UniProtKB/TrEMBL

GoogleScholar
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
2.47E+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))
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PubMed
2.78E+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
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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 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
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
Phosphatidylinositol 4-kinase type 2-alpha


(Homo sapiens (Human))
BDBM50228351
PNG
(CHEMBL1321883)
Show SMILES CC1(C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O1)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.40E+3n/an/an/an/an/an/an/an/a



Smith Kline& French Research Limited

Curated by ChEMBL


Assay Description
Binding affinity (Ki) against human phosphatidylinositol 4-kinase


J Med Chem 33: 2073-80 (1990)


Article DOI: 10.1021/jm00170a005
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
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
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
Protein-beta-aspartate methyltransferase


(Homo sapiens (Human))
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
4.80E+4n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for PMII of Leishmania donovani promastigotes using protein extracted from the 12000 g pellet (P12).


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
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
S-adenosylmethionine decarboxylase 1


(Rattus norvegicus)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
6.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of H-Ras-mediated farnesylation expressed in mouse NIH3T3 cells


J Med Chem 25: 550-6 (1982)


Article DOI: 10.1021/jm00347a014
BindingDB Entry DOI: 10.7270/Q2VX0H37
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
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
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)
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50142505
PNG
(2-Amino-4-[(2S,3S,4R,5R)-5-(6-amino-purin-9-yl)-3,...)
Show SMILES N[C@@H](CCS(=O)(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O
Show InChI InChI=1S/C14H20N6O7S/c15-6(14(23)24)1-2-28(25,26)3-7-9(21)10(22)13(27-7)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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.00E+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
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
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
Protein-beta-aspartate methyltransferase


(Homo sapiens (Human))
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
1.64E+5n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for PMII of Leishmania donovani promastigotes using protein extracted from the 12000 g pellet (P12).


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
Fatty acid synthase (FAS)


(Homo sapiens (Human))
BDBM50142506
PNG
((2R,3R,4S,5S)-2-(6-Amino-purin-9-yl)-5-methanesulf...)
Show SMILES CS(=O)(=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C11H15N5O5S/c1-22(19,20)2-5-7(17)8(18)11(21-5)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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.20E+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
S-adenosylmethionine decarboxylase 1


(Rattus norvegicus)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
3.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in absence of putrescine


J Med Chem 25: 550-6 (1982)


Article DOI: 10.1021/jm00347a014
BindingDB Entry DOI: 10.7270/Q2VX0H37
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
>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
Met repressor


(Escherichia coli)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 17n/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ assessed as protein dimer-DNA complex formation using F-metC operator DNA by fluorescence anisotropy


Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Met repressor


(Escherichia coli)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 4n/an/an/an/an/a



University of Leeds

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli metJ in presence of operator DNA complex by filter binding study


Bioorg Med Chem Lett 22: 278-84 (2011)


Article DOI: 10.1016/j.bmcl.2011.11.017
BindingDB Entry DOI: 10.7270/Q2HQ40BH
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
PDB

UniProtKB/SwissProt

GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 941n/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Inhibition of human Dnmt1 using oligonucleotide 2 as substrate after 5000 sec by micro plate reader based real-time break-light assay


Bioorg Med Chem Lett 22: 3079-82 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.072
BindingDB Entry DOI: 10.7270/Q25Q4X4W
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 600n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 420 amino acid residues) overexpressed in Escherichia coli BL21 (DE3) using [3H]-SAM as subst...


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 600n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant DOT1L (1 to 472 amino acid residues) expressed in Escherichia coli BL21 (DE3) using [3H]-SAM assessed as ...


Bioorg Med Chem 21: 1787-94 (2013)


Article DOI: 10.1016/j.bmc.2013.01.049
BindingDB Entry DOI: 10.7270/Q24F1S41
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Displayed 1 to 50 (of 127 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB

Found 9 hits for monomerid = 22111,28422,28454,28455,50228351,50009672,50095449,50095450,50109313,50142501,50142502,50142504,50142505,50142506,50142498
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.690.0676-6.69n/a7.510



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.452.41-8.84n/a7.515



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.69-1.99-4.54n/a7.55



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.454.76-11.1n/a7.520



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.217.83-14.3n/a7.525



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-5.739.27-15.1n/a7.54



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.216.22-12.5n/a7.54



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.696.62-13.6n/a7.54



Washington University





J Biol Chem 286: 38060-8 (2011)

Phosphoehtnaolamine Methyltransferases 1 (PMT1)

(Caenorhabditis elegans)
BDBM28422
JPEG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
GoogleScholar
CHEBI
KEGG
MMDB
PC cid
PC sid
PDB
-6.935.49-12.7n/a7.54



Washington University





J Biol Chem 286: 38060-8 (2011)