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BDBM59495

E3L003194
Internal ID: BDB003194
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003194/BDB003194.sdf
Basic Properties
Compound ID
E3L003194
Internal ID
BDB003194
Molecular formula
C26H25F2N7O2
Molecular weight
505.529000
Exact mass
505.203779
XLogP
3.7025
TPSA
105.9000
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
BMBOWVHHPFBGEG-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F
Aliases
BDBM59495 (preferred) N-tert-butyl-2-(2-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide (source_name) BDBM59495 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59495 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59495 Open - 10.7270/Q2HD7T4S
PubChem CID3179283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003194/BDB003194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003194/BDB003194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003194/BDB003194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003194/BDB003194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003194/BDB003194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59495 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1