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BDBM236404

E3L011354
Internal ID: BDB011354
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011354/BDB011354.sdf
Basic Properties
Compound ID
E3L011354
Internal ID
BDB011354
Molecular formula
C27H29N5O4
Molecular weight
487.560000
Exact mass
487.221954
XLogP
4.1391
TPSA
102.5000
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 7.89600000 nM
1 activity record(s) imported
InChIKey
JIASIEBVVKDQSA-UHFFFAOYSA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(C2CCOCC2)C3=O)c(OC)n1
Aliases
BDBM236404 (preferred) 4-[2-(2,4-Dimethoxy-pyrimidin-5-yl)-1-isopropyl-4-oxo-5-(tetrahydro-pyran-4-yl)-1,4,5,6-tetrahydro-pyrrolo[3,4-b]pyrrol-6-yl]-benzonitrile (source_name) BDBM236404 (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:BDBM236404 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236404 Open - 10.7270/Q2DN43XR
PubChem CID86703209 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(C2CCOCC2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011354/BDB011354.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011354/BDB011354.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011354/BDB011354.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011354/BDB011354.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011354/BDB011354.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236404 IC50 7.896 nM Very high DOI: 10.7270/Q2DN43XR 1