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BDBM50515602

E3L058695
Internal ID: BDB058695
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058695/BDB058695.sdf
Basic Properties
Compound ID
E3L058695
Internal ID
BDB058695
Molecular formula
C33H33ClFN3O5
Molecular weight
606.094000
Exact mass
605.209277
XLogP
6.7763
TPSA
111.7300
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
Ki unknown 2280.00000000 nM
1 activity record(s) imported
InChIKey
GCYOJGNHSQSNLB-UHFFFAOYSA-N
SMILES
CC(=O)N(Cc1ccc(OCc2ccc(F)cc2)cc1)C(C(=O)NC1CCCCC1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
Aliases
BDBM50515602 (preferred) 3-[1-[acetyl-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50515602 (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:BDBM50515602 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515602 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
PubChem CID155540935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(Cc1ccc(OCc2ccc(F)cc2)cc1)C(C(=O)NC1CCCCC1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058695/BDB058695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058695/BDB058695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058695/BDB058695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058695/BDB058695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058695/BDB058695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515602 Ki 2280 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1