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BDBM50279235

E3L050842
Internal ID: BDB050842
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050842/BDB050842.sdf
Basic Properties
Compound ID
E3L050842
Internal ID
BDB050842
Molecular formula
C33H42ClN3O5
Molecular weight
596.168000
Exact mass
595.281299
XLogP
7.4090
TPSA
111.7300
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
42 / 4
Activity summary
Ki unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
NDVRBDDWXTWGCK-UHFFFAOYSA-N
SMILES
COc1ccc(CN2C(=O)CCCCCCCCCCCCCNC(=O)C2c2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc1
Aliases
BDBM50279235 (preferred) 6-chloro-3-[1-[(4-methoxyphenyl)methyl]-3,18-dioxo-1,4-diazacyclooctadec-2-yl]-1H-indole-2-carboxylic acid (source_name) BDBM50279235 (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:BDBM50279235 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50279235 Open - 10.1021/acsmedchemlett.7b00219 PMID: 29057045
PubChem CID145960138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN2C(=O)CCCCCCCCCCCCCNC(=O)C2c2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050842/BDB050842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050842/BDB050842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050842/BDB050842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050842/BDB050842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050842/BDB050842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50279235 Ki 1300 nM Low DOI: 10.1021/acsmedchemlett.7b00219
PMID: 29057045 		1