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BDBM236278

E3L011229
Internal ID: BDB011229
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011229/BDB011229.sdf
Basic Properties
Compound ID
E3L011229
Internal ID
BDB011229
Molecular formula
C32H31Cl2N3O3
Molecular weight
576.524000
Exact mass
575.174247
XLogP
7.7776
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.18400000 nM
1 activity record(s) imported
InChIKey
JQUIAIKLJOCMEX-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c1
Aliases
BDBM236278 (preferred) 3-[6-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-4-methoxy-N-methylbenzamide (source_name) BDBM236278 (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:BDBM236278 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236278 Open - 10.7270/Q2DN43XR
PubChem CID72203663 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2C)N(c2cc(Cl)ccc2C)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011229/BDB011229.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011229/BDB011229.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011229/BDB011229.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011229/BDB011229.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011229/BDB011229.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236278 IC50 0.184 nM Very high DOI: 10.7270/Q2DN43XR 1