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BDBM59398

E3L003097
Internal ID: BDB003097
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003097/BDB003097.sdf
Basic Properties
Compound ID
E3L003097
Internal ID
BDB003097
Molecular formula
C25H21ClN6O2
Molecular weight
472.936000
Exact mass
472.141452
XLogP
4.2252
TPSA
93.0100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NRAIVZLRUFNBTG-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1ccc(Cl)cc1
Aliases
BDBM59398 (preferred) 4-chloro-N-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide (source_name) BDBM59398 (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:BDBM59398 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59398 Open - 10.7270/Q2HD7T4S
PubChem CID3192804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003097/BDB003097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003097/BDB003097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003097/BDB003097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003097/BDB003097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003097/BDB003097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59398 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1