< Back to small molecule database

BDBM192213

E3L008063
Internal ID: BDB008063
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008063/BDB008063.sdf
Basic Properties
Compound ID
E3L008063
Internal ID
BDB008063
Molecular formula
C23H23ClFN3O4
Molecular weight
459.905000
Exact mass
459.136112
XLogP
4.2730
TPSA
102.5000
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
Ki unknown 0.45000000 nM
1 activity record(s) imported
InChIKey
SKLNNPBNIUGKOC-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(F)cc1
Aliases
BDBM192213 (preferred) 3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM192213 (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:BDBM192213 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192213 Open - 10.7270/Q2DR2T9N
PubChem CID87111232 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)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008063/BDB008063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008063/BDB008063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008063/BDB008063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008063/BDB008063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008063/BDB008063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192213 Ki 0.45 nM Very high DOI: 10.7270/Q2DR2T9N 1