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BDBM50279224

E3L050831
Internal ID: BDB050831
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050831/BDB050831.sdf
Basic Properties
Compound ID
E3L050831
Internal ID
BDB050831
Molecular formula
C34H34Cl3N3O5
Molecular weight
671.021000
Exact mass
669.156404
XLogP
8.3341
TPSA
111.7300
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
45 / 5
Activity summary
Ki unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
YKEOXNJRYGOBFM-UHFFFAOYSA-N
SMILES
CC1CCCCCCC(=O)N(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(c2c(C(=O)O)[nH]c3cc(Cl)ccc23)C(=O)N1
Aliases
BDBM50279224 (preferred) 6-chloro-3-[1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methyl-3,12-dioxo-1,4-diazacyclododec-2-yl]-1H-indole-2-carboxylic acid (source_name) BDBM50279224 (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:BDBM50279224 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50279224 Open - 10.1021/acsmedchemlett.7b00219 PMID: 29057045
PubChem CID145954848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCCCCC(=O)N(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(c2c(C(=O)O)[nH]c3cc(Cl)ccc23)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050831/BDB050831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050831/BDB050831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050831/BDB050831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050831/BDB050831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050831/BDB050831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50279224 Ki 350 nM Moderate DOI: 10.1021/acsmedchemlett.7b00219
PMID: 29057045 		1