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BDBM36435 (3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthio-methyl-3-hydroxypyrrolidine, 8::CID11404039::DADMe-ImmA-Et

SMILES: CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

InChI Key: InChIKey=OVKULNJFRTYROJ-MNOVXSKESA-N

Data: 1 KI  6 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 36435   
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
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))
BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0700 -13.8n/an/an/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Purified MTAN activity in MTAN enzyme inhibition assay


Nat Chem Biol 5: 251-7 (2009)


Article DOI: 10.1038/nchembio.153
BindingDB Entry DOI: 10.7270/Q28C9TM9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Methylthioadenosine Nucleosidase (MTAN)


(Helicobacter pylori)
BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.515n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Klebsiella pneumoniae)
BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 2.20n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))
BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.000950n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Methylthioadenosine Nucleosidase (MTAN)


(Streptococcus pneumoniae)
BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 10n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Neisseria meningitidis)
BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 0.0460n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase (MTAN)


(Staphylococcus aureus)
BDBM36435
PNG
((3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthi...)
Show SMILES CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C14H21N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20H,2,4-7H2,1H3,(H2,15,17,18)/t10-,11+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.30n/an/an/a7.525



Albert Einstein College of Medicine



Assay Description
Enzyme activity assay using various bacterial species of 5'-Methylthioadenosine nucleosidases (MTANs) excepted for MTAP, for human MTAP.


ACS Chem Biol 2: 725-34 (2007)


Article DOI: 10.1021/cb700166z
BindingDB Entry DOI: 10.7270/Q2QF8R7W
More data for this
Ligand-Target Pair