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Cytarabine

E3L045551
Internal ID: BDB045551
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045551/BDB045551.sdf
Basic Properties
Compound ID
E3L045551
Internal ID
BDB045551
Molecular formula
C9H13N3O5
Molecular weight
243.219000
Exact mass
243.085521
XLogP
-2.5630
TPSA
130.8300
HBA / HBD
7 / 4
Rotatable bonds
2
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
UHDGCWIWMRVCDJ-CCXZUQQUSA-N
SMILES
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
Aliases
BDBM50087289 (preferred) Cytarabine (source_name) BDBM50087289 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50087289 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50087289 Open - 10.1016/j.ejmech.2018.09.044 PMID: 30253242
PubChem CID6253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045551/BDB045551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045551/BDB045551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045551/BDB045551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045551/BDB045551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045551/BDB045551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50087289 IC50 20 nM High DOI: 10.1016/j.ejmech.2018.09.044
PMID: 30253242 		1