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BDBM59418

E3L003117
Internal ID: BDB003117
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003117/BDB003117.sdf
Basic Properties
Compound ID
E3L003117
Internal ID
BDB003117
Molecular formula
C31H14ClN3O2
Molecular weight
495.925000
Exact mass
495.077454
XLogP
4.8095
TPSA
43.8600
HBA / HBD
4 / 0
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
SIJLUBLZANPODK-UHFFFAOYSA-N
SMILES
O=C1[C]C(=C(c2ccccc2)c2ccccc2)C(=O)N1[C][C][C][C]N1[C][C]N(c2cccc(Cl)c2)[C][C]1
Aliases
BDBM59418 (preferred) BDBM59418 (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:BDBM59418 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59418 Open - 10.7270/Q2HD7T4S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1[C]C(=C(c2ccccc2)c2ccccc2)C(=O)N1[C][C][C][C]N1[C][C]N(c2cccc(Cl)c2)[C][C]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003117/BDB003117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003117/BDB003117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003117/BDB003117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003117/BDB003117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003117/BDB003117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59418 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1