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BDBM236449

E3L011399
Internal ID: BDB011399
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011399/BDB011399.sdf
Basic Properties
Compound ID
E3L011399
Internal ID
BDB011399
Molecular formula
C26H22Cl2FN5O4
Molecular weight
558.397000
Exact mass
557.103288
XLogP
5.4272
TPSA
102.3400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.20100000 nM
1 activity record(s) imported
InChIKey
FPQXODWXDOVXLT-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)c(F)c2)N(c2cc(Cl)c[nH]c2=O)C3=O)c(OC)n1
Aliases
BDBM236449 (preferred) 6-(4-chloro-3-fluorophenyl)-5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (source_name) BDBM236449 (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:BDBM236449 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236449 Open - 10.7270/Q2DN43XR
PubChem CID90016456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)c(F)c2)N(c2cc(Cl)c[nH]c2=O)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011399/BDB011399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011399/BDB011399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011399/BDB011399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011399/BDB011399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011399/BDB011399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236449 IC50 0.201 nM Very high DOI: 10.7270/Q2DN43XR 1