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BDBM50014091

E3L043828
Internal ID: BDB043828
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043828/BDB043828.sdf
Basic Properties
Compound ID
E3L043828
Internal ID
BDB043828
Molecular formula
C23H24ClN3O4
Molecular weight
441.915000
Exact mass
441.145534
XLogP
4.1339
TPSA
102.5000
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
Ki unknown 1800.00000000 nM
2 activity record(s) imported
InChIKey
ZINAJZLZQYEGQO-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccccc1
Aliases
BDBM50014091 (preferred) 3-[1-[benzyl(formyl)amino]-2-(tert-butylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50014091 (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:BDBM50014091 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50014091 Open - 10.1016/j.bmcl.2014.03.095; 10.1016/j.ejmech.2019.111588 PMID: 24751445; 31421630
PubChem CID90656493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043828/BDB043828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043828/BDB043828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043828/BDB043828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043828/BDB043828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043828/BDB043828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50014091 Ki 1800 nM Low DOI: 10.1016/j.bmcl.2014.03.095
PMID: 24751445 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50014091 Ki 1800 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1