< Back to small molecule database

BDBM237560

E3L011443
Internal ID: BDB011443
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011443/BDB011443.sdf
Basic Properties
Compound ID
E3L011443
Internal ID
BDB011443
Molecular formula
C30H35BrN4O6S
Molecular weight
659.603000
Exact mass
658.146068
XLogP
3.4234
TPSA
117.2800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 6051.00000000 nM
2 activity record(s) imported
InChIKey
GQYKSKANNOJUJD-PPHZAIPVSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCN(S(C)(=O)=O)CC2
Aliases
BDBM237560 (preferred) (2S)-N-[(3R)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1'-methylsulfonyl-4-oxospiro[3H-1,5-benzoxazepine-2,4'-piperidine]-3-yl]-2-(methylamino)propanamide (source_name) BDBM237560 (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:BDBM237560 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237560 Open - 10.7270/Q2X92968
PubChem CID118586228 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(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2OC12CCN(S(C)(=O)=O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011443/BDB011443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011443/BDB011443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011443/BDB011443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011443/BDB011443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011443/BDB011443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237560 IC50 6051 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237560 IC50 54800 nM Low DOI: 10.7270/Q2X92968 1