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BDBM50116357 CHEMBL3604360

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

InChI Key: InChIKey=NTHMDFGHOCNNOE-VHSXEESVSA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

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 2 hits for monomerid = 50116357   
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
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase


(Escherichia coli)
BDBM50116357
PNG
(CHEMBL3604360)
Show SMILES CSC[C@@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
4.5n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate by xanthine oxidase co...


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


(Homo sapiens (human))
BDBM50116357
PNG
(CHEMBL3604360)
Show SMILES CSC[C@@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PubMed
750n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of human MTAP using methylthioadenosine as substrate by xanthine oxidase coupling enzyme assay


Citation and Details
More data for this
Ligand-Target Pair