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BDBM628826

E3L031499
Internal ID: BDB031499
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031499/BDB031499.sdf
Basic Properties
Compound ID
E3L031499
Internal ID
BDB031499
Molecular formula
C31H26Cl2FN5O4
Molecular weight
622.484000
Exact mass
621.134588
XLogP
4.9530
TPSA
118.3200
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
WWMCQXFLDHEBLB-UHFFFAOYSA-N
SMILES
Cn1cc(C(O)Cc2cc(F)c3c(c2)C(=O)N(Cc2cc(Cl)cc[n+]2[O-])C3(OCC2(C#N)CC2)c2ccc(Cl)cc2)cn1
Aliases
BDBM628826 (preferred) BDBM628826 (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:BDBM628826 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628826 Open - 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(O)Cc2cc(F)c3c(c2)C(=O)N(Cc2cc(Cl)cc[n+]2[O-])C3(OCC2(C#N)CC2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031499/BDB031499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031499/BDB031499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031499/BDB031499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031499/BDB031499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031499/BDB031499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628826 IC50 1.1 nM Very high DOI: 10.7270/Q2FJ2MZX 1