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BDBM429521 med.21724, Compound Gemcitabine

SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1

InChI Key: InChIKey=SDUQYLNIPVEERB-QPPQHZFASA-N

Data: 1 IC50  2 EC50

PDB links: 5 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 429521   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3C-like proteinase


(MERS-CoV)
BDBM429521
PNG
(med.21724, Compound Gemcitabine)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
Show InChI InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

MCE
KEGG
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 1.21E+3n/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


Article DOI: 10.1002/med.21724
BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Equilibrative nucleoside transporter 1


(Homo sapiens (Human))
BDBM429521
PNG
(med.21724, Compound Gemcitabine)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
Show InChI InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

MCE
KEGG
PC cid
PC sid
PDB
UniChem
PubMed
n/an/a 190n/an/an/an/an/an/a



University of Porto

Curated by ChEMBL


Assay Description
Substrate activity at ENT1 in human BXPC-3 cells assessed as inhibition of cell growth pretreated with ENT1 inhibitor nitrobenzylthioinosine for 5 mi...


RSC Med Chem 11: 268-273 (2020)

More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429521
PNG
(med.21724, Compound Gemcitabine)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
Show InChI InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
Purchase

MCE
KEGG
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/an/a 4.95E+3n/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


Article DOI: 10.1002/med.21724
BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair