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BDBM243172

E3L012005
Internal ID: BDB012005
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB012005/BDB012005.sdf
Basic Properties
Compound ID
E3L012005
Internal ID
BDB012005
Molecular formula
C29H27N5O5
Molecular weight
525.565000
Exact mass
525.201219
XLogP
3.0560
TPSA
138.8400
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
BAOXXIQWSSOARZ-SBUREZEXSA-N
SMILES
CC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3noc4ccccc34)c3ccccc32)cc1
Aliases
BDBM243172 (preferred) (2S)-N-[(3S)-1-(4-acetylbenzoyl)-5-(1,2-benzoxazol-3-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide (source_name) BDBM243172 (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:BDBM243172 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243172 Open - 10.7270/Q2W097X3
PubChem CID118076682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3noc4ccccc34)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012005/BDB012005.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012005/BDB012005.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012005/BDB012005.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012005/BDB012005.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012005/BDB012005.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243172 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243172 IC50 27 nM High DOI: 10.7270/Q2W097X3 1