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BDBM236257

E3L011208
Internal ID: BDB011208
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011208/BDB011208.sdf
Basic Properties
Compound ID
E3L011208
Internal ID
BDB011208
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 0.11600000 nM
3 activity record(s) imported
InChIKey
NZQSMNSXZCVNDS-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
Aliases
BDBM236257 (preferred) 3-[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) BDBM236257 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236257 medium
; target=Cellular tumor antigen p53
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM236257 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236257 Open - 10.7270/Q2DN43XR
PubChem CID72206100 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)cc2)N(c2cc(Cl)ccc2C)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011208/BDB011208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011208/BDB011208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011208/BDB011208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011208/BDB011208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011208/BDB011208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236257 IC50 0.116 nM Very high DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236257 IC50 0.9 nM Very high DOI: 10.7270/Q2DN43XR 1
Cellular tumor antigen p53
O15151
E3 ligase component 		BindingDB:BDBM236257 IC50 478 nM Moderate DOI: 10.7270/Q2DN43XR 1