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BDBM129957

E3L005459
Internal ID: BDB005459
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005459/BDB005459.sdf
Basic Properties
Compound ID
E3L005459
Internal ID
BDB005459
Molecular formula
C29H26Cl2N6O3
Molecular weight
577.472000
Exact mass
576.144344
XLogP
5.6644
TPSA
106.0400
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.09000000 nM
1 activity record(s) imported
InChIKey
FXONYZNEWIUOBK-UHFFFAOYSA-N
SMILES
COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)cn(C)c1=O)C2=O
Aliases
BDBM129957 (preferred) 2-[4-[5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile (source_name) BDBM129957 (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:BDBM129957 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129957 Open - 10.7270/Q29P309G
PubChem CID71680444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(CC#N)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)cn(C)c1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005459/BDB005459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005459/BDB005459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005459/BDB005459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005459/BDB005459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005459/BDB005459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129957 IC50 1.09 nM Very high DOI: 10.7270/Q29P309G 1