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BDBM236265

E3L011216
Internal ID: BDB011216
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011216/BDB011216.sdf
Basic Properties
Compound ID
E3L011216
Internal ID
BDB011216
Molecular formula
C31H29Cl2N3O3
Molecular weight
562.497000
Exact mass
561.158597
XLogP
7.4692
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.09500000 nM
1 activity record(s) imported
InChIKey
NZQSMNSXZCVNDS-NDEPHWFRSA-N
SMILES
CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
Aliases
BDBM236265 (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-methylbenzamide (source_name) BDBM236265 (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:BDBM236265 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236265 Open - 10.7270/Q2DN43XR
PubChem CID90058432 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@H](c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011216/BDB011216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011216/BDB011216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011216/BDB011216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011216/BDB011216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011216/BDB011216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236265 IC50 0.095 nM Very high DOI: 10.7270/Q2DN43XR 1