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BDBM237667

E3L011549
Internal ID: BDB011549
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011549/BDB011549.sdf
Basic Properties
Compound ID
E3L011549
Internal ID
BDB011549
Molecular formula
C30H28N6O5
Molecular weight
552.591000
Exact mass
552.212118
XLogP
3.0022
TPSA
149.5800
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 118.00000000 nM
2 activity record(s) imported
InChIKey
UABHKXRZUPPGRI-VFUKXHBFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccc(C(=O)O)cc2C#N)c2ccccc2O[C@H]1C
Aliases
BDBM237667 (preferred) 3-cyano-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]benzoic acid (source_name) BDBM237667 (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:BDBM237667 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237667 Open - 10.7270/Q2X92968
PubChem CID90060674 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]1C(=O)N(Cc2cccc3c2cnn3-c2ccc(C(=O)O)cc2C#N)c2ccccc2O[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011549/BDB011549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011549/BDB011549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011549/BDB011549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011549/BDB011549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011549/BDB011549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237667 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237667 IC50 118 nM Moderate DOI: 10.7270/Q2X92968 1