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BDBM227469

E3L011042
Internal ID: BDB011042
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011042/BDB011042.sdf
Basic Properties
Compound ID
E3L011042
Internal ID
BDB011042
Molecular formula
C28H30ClN7O4
Molecular weight
564.046000
Exact mass
563.204780
XLogP
5.5226
TPSA
137.7500
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2.06700000 nM
1 activity record(s) imported
InChIKey
IDQWGBZTRFPRJP-MVLNGOCHSA-N
SMILES
COC(C)(c1ncoc1C)c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM227469 (preferred) BDBM227469 (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:BDBM227469 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM227469 Open - 10.7270/Q2RF5X1F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(C)(c1ncoc1C)c1nc2nc(-c3noc(=O)[nH]3)nc(-c3cccc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011042/BDB011042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011042/BDB011042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011042/BDB011042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011042/BDB011042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011042/BDB011042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM227469 IC50 2.067 nM Very high DOI: 10.7270/Q2RF5X1F 1