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BDBM237668

E3L011550
Internal ID: BDB011550
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011550/BDB011550.sdf
Basic Properties
Compound ID
E3L011550
Internal ID
BDB011550
Molecular formula
C32H33N7O4
Molecular weight
579.661000
Exact mass
579.259403
XLogP
3.0537
TPSA
141.3800
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 132.00000000 nM
2 activity record(s) imported
InChIKey
OICHJWNMJNGMBK-SGHJWQDXSA-N
SMILES
CCNC(=O)c1ccc(-n2ncc3c(CN4C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)Oc5ccccc54)cccc32)c(C#N)c1
Aliases
BDBM237668 (preferred) 3-cyano-N-ethyl-4-[4-[[(2S,3S)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]indazol-1-yl]benzamide (source_name) BDBM237668 (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:BDBM237668 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237668 Open - 10.7270/Q2X92968
PubChem CID90060740 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)c1ccc(-n2ncc3c(CN4C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)Oc5ccccc54)cccc32)c(C#N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011550/BDB011550.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011550/BDB011550.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011550/BDB011550.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011550/BDB011550.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011550/BDB011550.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237668 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237668 IC50 132 nM Moderate DOI: 10.7270/Q2X92968 1