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BDBM50279233

E3L050840
Internal ID: BDB050840
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050840/BDB050840.sdf
Basic Properties
Compound ID
E3L050840
Internal ID
BDB050840
Molecular formula
C36H38Cl3N3O5
Molecular weight
699.075000
Exact mass
697.187704
XLogP
8.8126
TPSA
100.7300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
47 / 5
Activity summary
Ki unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
IRWGNUOFHCPAJJ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NC(C)CCCCCCC(=O)N1Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
Aliases
BDBM50279233 (preferred) ethyl 6-chloro-3-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methyl-3,12-dioxo-1,4-diazacyclododec-2-yl]-1H-indole-2-carboxylate (source_name) BDBM50279233 (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:BDBM50279233 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50279233 Open - 10.1021/acsmedchemlett.7b00219 PMID: 29057045
PubChem CID145952178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NC(C)CCCCCCC(=O)N1Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050840/BDB050840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050840/BDB050840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050840/BDB050840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050840/BDB050840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050840/BDB050840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50279233 Ki 3000 nM Low DOI: 10.1021/acsmedchemlett.7b00219
PMID: 29057045 		1