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BDBM535379

E3L023529
Internal ID: BDB023529
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023529/BDB023529.sdf
Basic Properties
Compound ID
E3L023529
Internal ID
BDB023529
Molecular formula
C30H27Cl2FN4O4
Molecular weight
597.474000
Exact mass
596.139339
XLogP
4.9138
TPSA
100.7100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1.50000000 nM
2 activity record(s) imported
InChIKey
FGIFVIRKAVOOKP-UBUFSOAJSA-N
SMILES
Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(O[C@H]2C[C@H](O)C2)c2ccc(Cl)cc2)cn1
Aliases
BDBM535379 (preferred) BDBM535379 (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:BDBM535379 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535379 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cn2)[C@@]3(O[C@H]2C[C@H](O)C2)c2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023529/BDB023529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023529/BDB023529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023529/BDB023529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023529/BDB023529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023529/BDB023529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535379 IC50 1.5 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535379 IC50 1.5 nM Very high DOI: 10.7270/Q2FJ2MZX 1