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BDBM236267

E3L011218
Internal ID: BDB011218
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011218/BDB011218.sdf
Basic Properties
Compound ID
E3L011218
Internal ID
BDB011218
Molecular formula
C32H31Cl2N3O3
Molecular weight
576.524000
Exact mass
575.174247
XLogP
7.8114
TPSA
54.7800
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.07500000 nM
1 activity record(s) imported
InChIKey
QIDROMJGYTVCCT-LJAQVGFWSA-N
SMILES
COc1ccc(C(=O)N(C)C)cc1-c1cc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
Aliases
BDBM236267 (preferred) 3-[(6S)-5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-4-methoxy-N,N-dimethylbenzamide (source_name) BDBM236267 (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:BDBM236267 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236267 Open - 10.7270/Q2DN43XR
PubChem CID90058447 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-c1cc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011218/BDB011218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011218/BDB011218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011218/BDB011218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011218/BDB011218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011218/BDB011218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236267 IC50 0.075 nM Very high DOI: 10.7270/Q2DN43XR 1