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BDBM236448

E3L011398
Internal ID: BDB011398
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011398/BDB011398.sdf
Basic Properties
Compound ID
E3L011398
Internal ID
BDB011398
Molecular formula
C28H25ClFN7O3
Molecular weight
562.005000
Exact mass
561.169144
XLogP
4.7029
TPSA
120.1400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 0.25000000 nM
1 activity record(s) imported
InChIKey
UJPXDELIPFIVRI-UHFFFAOYSA-N
SMILES
COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)c(F)c1)N(c1cc(Cl)c[nH]c1=O)C2=O
Aliases
BDBM236448 (preferred) 4-[5-(5-chloro-2-oxo-1H-pyridin-3-yl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile (source_name) BDBM236448 (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:BDBM236448 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236448 Open - 10.7270/Q2DN43XR
PubChem CID90015755 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(c1ccc(C#N)c(F)c1)N(c1cc(Cl)c[nH]c1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011398/BDB011398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011398/BDB011398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011398/BDB011398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011398/BDB011398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011398/BDB011398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236448 IC50 0.25 nM Very high DOI: 10.7270/Q2DN43XR 1