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BDBM236287

E3L011238
Internal ID: BDB011238
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011238/BDB011238.sdf
Basic Properties
Compound ID
E3L011238
Internal ID
BDB011238
Molecular formula
C28H23ClFN5O3
Molecular weight
531.975000
Exact mass
531.147345
XLogP
5.9572
TPSA
93.2700
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.47800000 nM
1 activity record(s) imported
InChIKey
MIVOCHUDXRPWHQ-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2ccc(F)c(Cl)c2)C3=O)c(OC)n1
Aliases
BDBM236287 (preferred) 4-[5-(3-chloro-4-fluorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (source_name) BDBM236287 (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:BDBM236287 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236287 Open - 10.7270/Q2DN43XR
PubChem CID72204031 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(C#N)cc2)N(c2ccc(F)c(Cl)c2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011238/BDB011238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011238/BDB011238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011238/BDB011238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011238/BDB011238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011238/BDB011238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236287 IC50 0.478 nM Very high DOI: 10.7270/Q2DN43XR 1