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BDBM143338

E3L006114
Internal ID: BDB006114
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB006114/BDB006114.sdf
Basic Properties
Compound ID
E3L006114
Internal ID
BDB006114
Molecular formula
C29H22Cl2FN7O2
Molecular weight
590.446000
Exact mass
589.119607
XLogP
5.7666
TPSA
112.0800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
VDJFQUDOTQDXAB-UHFFFAOYSA-N
SMILES
Cc1cc(Cl)ccc1C1c2c(nn(Cc3cc(=O)[nH]c4c(C#N)cnn34)c2C(C)C)C(=O)N1c1cccc(Cl)c1F
Aliases
BDBM143338 (preferred) BDBM143338 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143338 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM143338 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM143338 Open - 10.7270/Q2K35SC8
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)ccc1C1c2c(nn(Cc3cc(=O)[nH]c4c(C#N)cnn34)c2C(C)C)C(=O)N1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006114/BDB006114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006114/BDB006114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006114/BDB006114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006114/BDB006114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006114/BDB006114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM143338 IC50 19 nM High DOI: 10.7270/Q2K35SC8 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM143338 IC50 9835 nM Low DOI: 10.7270/Q2K35SC8 1