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LIG001231

E3L066661
Internal ID: LIG001231
E3-ligand related No standardized activity value Local docking-ready structure
Dock with Q13490
Structure
/e3_file/ligand_db/generated/LIG001231/LIG001231.sdf
Basic Properties
Compound ID
E3L066661
Internal ID
LIG001231
Molecular formula
C21H31F2N5O3
Molecular weight
439.507000
Exact mass
439.239496
XLogP
0.9703
TPSA
116.5600
HBA / HBD
5 / 4
Rotatable bonds
6
Heavy atoms / rings
31 / 2
Activity summary
No standardized activity value was imported for this source record.
InChIKey
QESAPZFIIYNQSO-WXRXAMBDSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
Aliases
e3_ligand:39 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 direct_binder e3_ligand Yes Yes medium e3_ligand:39 high
cIAP1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 39 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001231/LIG001231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001231/LIG001231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001231/LIG001231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001231/LIG001231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001231/LIG001231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability.