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BDBM236402

E3L011352
Internal ID: BDB011352
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011352/BDB011352.sdf
Basic Properties
Compound ID
E3L011352
Internal ID
BDB011352
Molecular formula
C27H22ClFN6O2
Molecular weight
516.964000
Exact mass
516.147680
XLogP
5.5308
TPSA
110.0600
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
RNNIMJVUCFVPIR-HSZRJFAPSA-N
SMILES
COc1nc(N)ncc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O
Aliases
BDBM236402 (preferred) 4-[(6R)-2-(2-amino-4-methoxypyrimidin-5-yl)-5-(3-chloro-2-fluorophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (source_name) BDBM236402 (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:BDBM236402 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236402 Open - 10.7270/Q2DN43XR
PubChem CID90016086 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(N)ncc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(C#N)cc1)N(c1cccc(Cl)c1F)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011352/BDB011352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011352/BDB011352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011352/BDB011352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011352/BDB011352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011352/BDB011352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236402 IC50 43 nM High DOI: 10.7270/Q2DN43XR 1