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BDBM50515632

E3L058725
Internal ID: BDB058725
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB058725/BDB058725.sdf
Basic Properties
Compound ID
E3L058725
Internal ID
BDB058725
Molecular formula
C29H29BrClN3O4
Molecular weight
598.925000
Exact mass
597.102996
XLogP
6.6066
TPSA
103.4500
HBA / HBD
4 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 1850.00000000 nM
1 activity record(s) imported
InChIKey
NNPRLGPHUYKKSB-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(NCc1ccc(OCc2ccccc2Br)cc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12
Aliases
BDBM50515632 (preferred) 3-[1-[[4-[(2-bromophenyl)methoxy]phenyl]methylamino]-2-(tert-butylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50515632 (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:BDBM50515632 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50515632 Open - 10.1016/j.ejmech.2019.111588 PMID: 31421630
PubChem CID155511790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)C(NCc1ccc(OCc2ccccc2Br)cc1)c1c(C(=O)O)[nH]c2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058725/BDB058725.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058725/BDB058725.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058725/BDB058725.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058725/BDB058725.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058725/BDB058725.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50515632 Ki 1850 nM Low DOI: 10.1016/j.ejmech.2019.111588
PMID: 31421630 		1