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BDBM129926

E3L005431
Internal ID: BDB005431
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB005431/BDB005431.sdf
Basic Properties
Compound ID
E3L005431
Internal ID
BDB005431
Molecular formula
C29H27Cl2N5O3
Molecular weight
564.473000
Exact mass
563.149095
XLogP
6.2930
TPSA
80.5600
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1.05000000 nM
1 activity record(s) imported
InChIKey
KSHVHIYZTYPPHF-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cncc(Cl)c1)C2=O
Aliases
BDBM129926 (preferred) 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide (source_name) BDBM129926 (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:BDBM129926 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM129926 Open - 10.7270/Q29P309G
PubChem CID86766983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cncc(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005431/BDB005431.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005431/BDB005431.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005431/BDB005431.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005431/BDB005431.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005431/BDB005431.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM129926 IC50 1.05 nM Very high DOI: 10.7270/Q29P309G 1