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BDBM50436048

E3L056081
Internal ID: BDB056081
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056081/BDB056081.sdf
Basic Properties
Compound ID
E3L056081
Internal ID
BDB056081
Molecular formula
C23H22ClF2N3O4
Molecular weight
477.895000
Exact mass
477.126690
XLogP
4.4121
TPSA
102.5000
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
Ki unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
AGRQHAQMUFKJFC-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)c(F)c1
Aliases
BDBM50436048 (preferred) 3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM50436048 (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:BDBM50436048 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436048 Open - 10.1016/j.bmc.2012.06.020 PMID: 22789708
PubChem CID53470410 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)Cc1ccc(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056081/BDB056081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056081/BDB056081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056081/BDB056081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056081/BDB056081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056081/BDB056081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50436048 Ki 250 nM Moderate DOI: 10.1016/j.bmc.2012.06.020
PMID: 22789708 		1