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BDBM129781

E3L005289
Internal ID: BDB005289
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005289/BDB005289.sdf
Basic Properties
Compound ID
E3L005289
Internal ID
BDB005289
Molecular formula
C31H32Cl2N6O3
Molecular weight
607.542000
Exact mass
606.191294
XLogP
6.1740
TPSA
96.6100
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
QDKRKAFLRSLXHA-UHFFFAOYSA-N
SMILES
COc1nc(N2CC(C)(O)C2)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM129781 (preferred) BDBM129781 (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:BDBM129781 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129781 Open - 10.7270/Q29P309G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N2CC(C)(O)C2)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005289/BDB005289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005289/BDB005289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005289/BDB005289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005289/BDB005289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005289/BDB005289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129781 IC50 0.18 nM Very high DOI: 10.7270/Q29P309G 1