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BDBM236309

E3L011259
Internal ID: BDB011259
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011259/BDB011259.sdf
Basic Properties
Compound ID
E3L011259
Internal ID
BDB011259
Molecular formula
C30H29Cl2N3O4S
Molecular weight
598.552000
Exact mass
597.125583
XLogP
7.0177
TPSA
80.6400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.16900000 nM
1 activity record(s) imported
InChIKey
YYXIJDCSNCCYED-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
Aliases
BDBM236309 (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-methylbenzenesulfonamide (source_name) BDBM236309 (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:BDBM236309 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236309 Open - 10.7270/Q2DN43XR
PubChem CID72204796 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=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/BDB011259/BDB011259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011259/BDB011259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011259/BDB011259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011259/BDB011259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011259/BDB011259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236309 IC50 0.169 nM Very high DOI: 10.7270/Q2DN43XR 1