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Milademetan

E3L057372
Internal ID: BDB057372
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057372/BDB057372.sdf
Basic Properties
Compound ID
E3L057372
Internal ID
BDB057372
Molecular formula
C30H34Cl2FN5O4
Molecular weight
618.537000
Exact mass
617.197188
XLogP
3.9611
TPSA
135.4400
HBA / HBD
6 / 4
Rotatable bonds
4
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 5.60000000 nM
1 activity record(s) imported
InChIKey
RYAYYVTWKAOAJF-QISPRATLSA-N
SMILES
CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
Aliases
BDBM50467678 (preferred) Milademetan (source_name) BDBM50467678 (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:BDBM50467678 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467678 Open - 10.1016/j.ejmech.2018.09.044 PMID: 30253242
PubChem CID73297272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057372/BDB057372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057372/BDB057372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057372/BDB057372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057372/BDB057372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057372/BDB057372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50467678 IC50 5.6 nM Very high DOI: 10.1016/j.ejmech.2018.09.044
PMID: 30253242 		1