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BDBM535783

E3L023641
Internal ID: BDB023641
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023641/BDB023641.sdf
Basic Properties
Compound ID
E3L023641
Internal ID
BDB023641
Molecular formula
C32H34ClFN4O5
Molecular weight
609.098000
Exact mass
608.220176
XLogP
4.5440
TPSA
139.8000
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 0.48000000 nM
1 activity record(s) imported
InChIKey
MFJXVQCJOJBJSN-ZDDMJVHESA-N
SMILES
CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OC[C@@H](C)O)c1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1
Aliases
BDBM535783 (preferred) BDBM535783 (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:BDBM535783 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535783 Open - 10.7270/Q2XD14WT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ncc(C#N)cn1)[C@@]2(OC[C@@H](C)O)c1ccc(Cl)cc1)[C@H]1CC[C@H](O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023641/BDB023641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023641/BDB023641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023641/BDB023641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023641/BDB023641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023641/BDB023641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535783 IC50 0.48 nM Very high DOI: 10.7270/Q2XD14WT 1