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BDBM628816

E3L031498
Internal ID: BDB031498
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031498/BDB031498.sdf
Basic Properties
Compound ID
E3L031498
Internal ID
BDB031498
Molecular formula
C31H27ClFN5O3
Molecular weight
572.040000
Exact mass
571.178646
XLogP
4.4056
TPSA
115.2700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 5.50000000 nM
1 activity record(s) imported
InChIKey
IKGIFWKNQLEOBP-KBEZNOJVSA-N
SMILES
CC1CC1(O)[C@@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)c3cnn(C)c3)cc2C(=O)N1Cc1ccc(C#N)cn1
Aliases
BDBM628816 (preferred) BDBM628816 (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:BDBM628816 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628816 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(Cl)cc2)c2c(F)cc(C(C)(O)c3cnn(C)c3)cc2C(=O)N1Cc1ccc(C#N)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031498/BDB031498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031498/BDB031498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031498/BDB031498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031498/BDB031498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031498/BDB031498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628816 IC50 5.5 nM Very high DOI: 10.7270/Q2FJ2MZX 1