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BDBM44344

E3L002388
Internal ID: BDB002388
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002388/BDB002388.sdf
Basic Properties
Compound ID
E3L002388
Internal ID
BDB002388
Molecular formula
C26H30N4O3
Molecular weight
446.551000
Exact mass
446.231791
XLogP
3.6138
TPSA
87.4700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 27300.00000000 nM
2 activity record(s) imported
InChIKey
IXLIUXUGZNWEAQ-RXVVDRJESA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCCN(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1=O
Aliases
BDBM44344 (preferred) (2S)-N-[(3S)-1-[(4,5-diphenyl-2-oxazolyl)methyl]-2-oxo-3-azepanyl]-2-(methylamino)propanamide;formic acid (source_name) BDBM44344 (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:BDBM44344 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44344 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44229013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CCCCN(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002388/BDB002388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002388/BDB002388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002388/BDB002388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002388/BDB002388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002388/BDB002388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44344 IC50 79400 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44344 IC50 27300 nM Low DOI: 10.7270/Q2FN14KV 1