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BDBM236390

E3L011340
Internal ID: BDB011340
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011340/BDB011340.sdf
Basic Properties
Compound ID
E3L011340
Internal ID
BDB011340
Molecular formula
C28H33ClN4O4
Molecular weight
525.049000
Exact mass
524.219033
XLogP
5.6994
TPSA
78.7100
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1.68800000 nM
1 activity record(s) imported
InChIKey
IPENFCPRNDWIGT-OPYUEGPBSA-N
SMILES
COc1ncc(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N([C@H]2CC[C@H](OC)CC2)C3=O)c(OC)n1
Aliases
BDBM236390 (preferred) BDBM236390 (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:BDBM236390 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236390 Open - 10.7270/Q2DN43XR
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)cc2)N([C@H]2CC[C@H](OC)CC2)C3=O)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011340/BDB011340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011340/BDB011340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011340/BDB011340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011340/BDB011340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011340/BDB011340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236390 IC50 1.688 nM Very high DOI: 10.7270/Q2DN43XR 1