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BDBM237670

E3L011552
Internal ID: BDB011552
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011552/BDB011552.sdf
Basic Properties
Compound ID
E3L011552
Internal ID
BDB011552
Molecular formula
C27H30BrN3O5
Molecular weight
556.457000
Exact mass
555.136883
XLogP
3.3818
TPSA
100.1300
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
QQUFUPCYPJPULX-VXKWHMMOSA-N
SMILES
CC[C@H](NCCO)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Aliases
BDBM237670 (preferred) (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(2-hydroxyethylamino)butanamide (source_name) BDBM237670 (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:BDBM237670 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237670 Open - 10.7270/Q2X92968
PubChem CID73056601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NCCO)C(=O)N[C@H]1COc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011552/BDB011552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011552/BDB011552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011552/BDB011552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011552/BDB011552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011552/BDB011552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237670 IC50 44 nM High DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237670 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1