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BDBM59369

E3L003068
Internal ID: BDB003068
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003068/BDB003068.sdf
Basic Properties
Compound ID
E3L003068
Internal ID
BDB003068
Molecular formula
C21H24N2O4
Molecular weight
368.433000
Exact mass
368.173607
XLogP
2.7741
TPSA
86.7100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
LHQSXNQSQNPTRT-UHFFFAOYSA-N
SMILES
O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
Aliases
BDBM59369 (preferred) 3-({[4-(1-Piperidinylcarbonyl)phenyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (source_name) BDBM59369 (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:BDBM59369 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59369 Open - 10.7270/Q2HD7T4S
PubChem CID2942023 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003068/BDB003068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003068/BDB003068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003068/BDB003068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003068/BDB003068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003068/BDB003068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59369 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1