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BDBM628625

E3L031427
Internal ID: BDB031427
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031427/BDB031427.sdf
Basic Properties
Compound ID
E3L031427
Internal ID
BDB031427
Molecular formula
C28H26ClN3O3
Molecular weight
487.987000
Exact mass
487.166269
XLogP
4.5046
TPSA
97.4500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
XAQGOIBSVALOMK-YKJFFMCESA-N
SMILES
CC1CC1(O)[C@@]1(c2ccc(C#N)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628625 (preferred) BDBM628625 (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:BDBM628625 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628625 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC1(O)[C@@]1(c2ccc(C#N)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031427/BDB031427.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031427/BDB031427.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031427/BDB031427.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031427/BDB031427.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031427/BDB031427.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628625 IC50 18 nM High DOI: 10.7270/Q2FJ2MZX 1