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BDBM50590813

E3L061949
Internal ID: BDB061949
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB061949/BDB061949.sdf
Basic Properties
Compound ID
E3L061949
Internal ID
BDB061949
Molecular formula
C24H21ClF2N4O5
Molecular weight
518.904000
Exact mass
518.116854
XLogP
2.5113
TPSA
134.7600
HBA / HBD
5 / 5
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
QCCZDXNQUVNFGP-UWVJOHFNSA-N
SMILES
Cc1c(Cl)ccc2cc(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)[nH]c12
Aliases
BDBM50590813 (preferred) BDBM50590813 (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:BDBM50590813 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50590813 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590813 Open - 10.7270/Q29C72CM PMID: 35961068
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)ccc2cc(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061949/BDB061949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061949/BDB061949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061949/BDB061949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061949/BDB061949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061949/BDB061949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50590813 IC50 17 nM High DOI: 10.7270/Q29C72CM
PMID: 35961068 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50590813 IC50 25 nM High DOI: 10.7270/Q29C72CM
PMID: 35961068 		1