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BDBM50203224 CHEMBL3953069

SMILES: Nc1ncc(N2CCN(CC2)c2ccc(Cl)c(Cl)c2)c(N)n1

InChI Key: InChIKey=YYBKNWXCJMWHIP-UHFFFAOYSA-N

Data: 2 IC50

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 = 50203224   
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
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203224
PNG
(CHEMBL3953069)
Show SMILES Nc1ncc(N2CCN(CC2)c2ccc(Cl)c(Cl)c2)c(N)n1
Show InChI InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

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



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50203224
PNG
(CHEMBL3953069)
Show SMILES Nc1ncc(N2CCN(CC2)c2ccc(Cl)c(Cl)c2)c(N)n1
Show InChI InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 92n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair