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BDBM237622

E3L011504
Internal ID: BDB011504
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011504/BDB011504.sdf
Basic Properties
Compound ID
E3L011504
Internal ID
BDB011504
Molecular formula
C29H32N4O7
Molecular weight
548.596000
Exact mass
548.227099
XLogP
2.0712
TPSA
146.3000
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 316.00000000 nM
2 activity record(s) imported
InChIKey
XLZZZYCPXCAWJQ-JTSKRJEESA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)NCCC(=O)O)ccc23)C1=O
Aliases
BDBM237622 (preferred) 3-[[6-methoxy-5-[[(3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]methyl]naphthalene-2-carbonyl]amino]propanoic acid (source_name) BDBM237622 (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:BDBM237622 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237622 Open - 10.7270/Q2X92968
PubChem CID118586143 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]1COc2ccccc2N(Cc2c(OC)ccc3cc(C(=O)NCCC(=O)O)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011504/BDB011504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011504/BDB011504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011504/BDB011504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011504/BDB011504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011504/BDB011504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237622 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237622 IC50 316 nM Moderate DOI: 10.7270/Q2X92968 1