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BDBM236436

E3L011386
Internal ID: BDB011386
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011386/BDB011386.sdf
Basic Properties
Compound ID
E3L011386
Internal ID
BDB011386
Molecular formula
C27H26Cl2N6O3
Molecular weight
553.450000
Exact mass
552.144344
XLogP
5.3455
TPSA
96.3500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
QLTYTONTIBMGPM-JOCHJYFZSA-N
SMILES
COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1c[nH]c(=O)c(Cl)c1)C2=O
Aliases
BDBM236436 (preferred) (6R)-5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236436 (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:BDBM236436 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236436 Open - 10.7270/Q2DN43XR
PubChem CID90016177 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1c[nH]c(=O)c(Cl)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011386/BDB011386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011386/BDB011386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011386/BDB011386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011386/BDB011386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011386/BDB011386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236436 IC50 11 nM High DOI: 10.7270/Q2DN43XR 1