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BDBM129820

E3L005327
Internal ID: BDB005327
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005327/BDB005327.sdf
Basic Properties
Compound ID
E3L005327
Internal ID
BDB005327
Molecular formula
C28H33ClN6O4
Molecular weight
553.063000
Exact mass
552.225181
XLogP
4.5841
TPSA
111.4700
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
UUVPTAYZKNPPLL-PBVHZTIHSA-N
SMILES
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N([C@H]2CC[C@H](NC(C)=O)CC2)C3=O)c(OC)n1
Aliases
BDBM129820 (preferred) BDBM129820 (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:BDBM129820 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129820 Open - 10.7270/Q29P309G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N([C@H]2CC[C@H](NC(C)=O)CC2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005327/BDB005327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005327/BDB005327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005327/BDB005327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005327/BDB005327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005327/BDB005327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129820 IC50 12 nM High DOI: 10.7270/Q29P309G 1