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BDBM50403482

E3L055199
Internal ID: BDB055199
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055199/BDB055199.sdf
Basic Properties
Compound ID
E3L055199
Internal ID
BDB055199
Molecular formula
C20H14ClF2N3O2
Molecular weight
401.800000
Exact mass
401.074261
XLogP
4.5008
TPSA
65.2000
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 30.00000000 nM
5 activity record(s) imported
InChIKey
OEXMEVPQEPHTAQ-IDUWFGFVSA-N
SMILES
Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12
Aliases
BDBM50403482 (preferred) BDBM50403482 (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:BDBM50403482 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50403482 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50403482 Open - 10.7270/Q2DV1Q2X; 10.7270/Q2TF032P; 10.7270/Q2RV0TBG PMID: 34286973; 39185935; 38581730
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(Cc4ccc(F)c(F)c4)C3=O)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055199/BDB055199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055199/BDB055199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055199/BDB055199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055199/BDB055199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055199/BDB055199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403482 IC50 30 nM High DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403482 IC50 33 nM High DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50403482 IC50 33 nM High DOI: 10.7270/Q2RV0TBG
PMID: 38581730 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50403482 IC50 41 nM High DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50403482 IC50 41 nM High DOI: 10.7270/Q2DV1Q2X
PMID: 34286973 		1