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BDBM236389

E3L011339
Internal ID: BDB011339
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB011339/BDB011339.sdf
Basic Properties
Compound ID
E3L011339
Internal ID
BDB011339
Molecular formula
C29H36ClN5O3
Molecular weight
538.092000
Exact mass
537.250668
XLogP
5.7568
TPSA
72.7200
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 0.74000000 nM
1 activity record(s) imported
InChIKey
AKRFVBQMRAEMIE-FPCUACJBSA-N
SMILES
COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(Cl)cc1)N([C@H]1CC[C@H](OC)CC1)C2=O
Aliases
BDBM236389 (preferred) BDBM236389 (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:BDBM236389 medium
; target=Cellular tumor antigen p53
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM236389 Open - 10.7270/Q2DN43XR
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(Cl)cc1)N([C@H]1CC[C@H](OC)CC1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011339/BDB011339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011339/BDB011339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011339/BDB011339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011339/BDB011339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011339/BDB011339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cellular tumor antigen p53
Q00987
E3 ligase component 		BindingDB:BDBM236389 IC50 0.74 nM Very high DOI: 10.7270/Q2DN43XR 1