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BDBM192217

E3L008065
Internal ID: BDB008065
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008065/BDB008065.sdf
Basic Properties
Compound ID
E3L008065
Internal ID
BDB008065
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 0.20000000 nM
1 activity record(s) imported
InChIKey
SXWKMTWBAXGBJO-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1cccc(F)c1F
Aliases
BDBM192217 (preferred) 3-[2-(tert-butylamino)-1-[(2,3-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid (source_name) BDBM192217 (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:BDBM192217 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192217 Open - 10.7270/Q2DR2T9N
PubChem CID87111604 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)Cc1cccc(F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008065/BDB008065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008065/BDB008065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008065/BDB008065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008065/BDB008065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008065/BDB008065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192217 Ki 0.2 nM Very high DOI: 10.7270/Q2DR2T9N 1