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BDBM242614

E3L011772
Internal ID: BDB011772
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011772/BDB011772.sdf
Basic Properties
Compound ID
E3L011772
Internal ID
BDB011772
Molecular formula
C33H31BrN4O5
Molecular weight
643.538000
Exact mass
642.147782
XLogP
4.8391
TPSA
122.0400
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 19.00000000 nM
2 activity record(s) imported
InChIKey
PSNQIUPKZKGASK-PPHZAIPVSA-N
SMILES
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N)CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc21
Aliases
BDBM242614 (preferred) BDBM242614 (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:BDBM242614 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242614 Open - 10.7270/Q2W097X3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)N)CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011772/BDB011772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011772/BDB011772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011772/BDB011772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011772/BDB011772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011772/BDB011772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242614 IC50 31930 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242614 IC50 19 nM High DOI: 10.7270/Q2W097X3 1