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BDBM135341

E3L005844
Internal ID: BDB005844
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005844/BDB005844.sdf
Basic Properties
Compound ID
E3L005844
Internal ID
BDB005844
Molecular formula
C26H31ClN6O4
Molecular weight
527.025000
Exact mass
526.209531
XLogP
5.0403
TPSA
120.9500
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
NIAYUHKEXVZPGV-CZEDARRBSA-N
SMILES
CCOC(COC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(Cl)c3)c2n1C[C@H]1CC[C@H](C)CC1
Aliases
BDBM135341 (preferred) BDBM135341 (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:BDBM135341 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM135341 Open - 10.7270/Q29C6W3K; 10.7270/Q28G8JDZ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(COC)c1nc2cc(-c3noc(=O)[nH]3)nc(-c3cncc(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/BDB005844/BDB005844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005844/BDB005844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005844/BDB005844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005844/BDB005844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005844/BDB005844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135341 IC50 9 nM Very high DOI: 10.7270/Q29C6W3K 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM135341 IC50 9 nM Very high DOI: 10.7270/Q28G8JDZ 1