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BDBM237640

E3L011522
Internal ID: BDB011522
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011522/BDB011522.sdf
Basic Properties
Compound ID
E3L011522
Internal ID
BDB011522
Molecular formula
C27H27N3O8
Molecular weight
521.526000
Exact mass
521.179815
XLogP
2.2631
TPSA
154.5000
HBA / HBD
7 / 4
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 59.00000000 nM
2 activity record(s) imported
InChIKey
UBDIHOBHGQIEPP-XOBRGWDASA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O
Aliases
BDBM237640 (preferred) (3S)-5-[(6-carboxy-2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (source_name) BDBM237640 (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:BDBM237640 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237640 Open - 10.7270/Q2X92968
PubChem CID73054855 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]1COc2c(C(=O)O)cccc2N(Cc2c(OC)ccc3cc(C(=O)O)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011522/BDB011522.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011522/BDB011522.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011522/BDB011522.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011522/BDB011522.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011522/BDB011522.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237640 IC50 59 nM High DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237640 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1