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BDBM192202

E3L008053
Internal ID: BDB008053
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008053/BDB008053.sdf
Basic Properties
Compound ID
E3L008053
Internal ID
BDB008053
Molecular formula
C25H25ClF3N3O4
Molecular weight
523.939000
Exact mass
523.148569
XLogP
5.0297
TPSA
91.5000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 3
Activity summary
Ki unknown 2.10000000 nM
1 activity record(s) imported
InChIKey
HASWMPHTKOPJQZ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(F)c(F)c1F
Aliases
BDBM192202 (preferred) ethyl 3-[2-(tert-butylamino)-1-[formyl-[(2,3,4-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (source_name) BDBM192202 (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:BDBM192202 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM192202 Open - 10.7270/Q2DR2T9N
PubChem CID87111144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(F)c(F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008053/BDB008053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008053/BDB008053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008053/BDB008053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008053/BDB008053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008053/BDB008053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM192202 Ki 2.1 nM Very high DOI: 10.7270/Q2DR2T9N 1