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BDBM243158

E3L011992
Internal ID: BDB011992
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011992/BDB011992.sdf
Basic Properties
Compound ID
E3L011992
Internal ID
BDB011992
Molecular formula
C29H32BrN5O6
Molecular weight
626.508000
Exact mass
625.153596
XLogP
3.6403
TPSA
134.1200
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 91.00000000 nM
2 activity record(s) imported
InChIKey
QJQMISPLQCHSJK-MBSDFSHPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC[N+](=O)[O-])c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Aliases
BDBM243158 (preferred) (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-nitrobutanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM243158 (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:BDBM243158 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243158 Open - 10.7270/Q2W097X3
PubChem CID118076613 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]1CN(C(=O)CCC[N+](=O)[O-])c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011992/BDB011992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011992/BDB011992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011992/BDB011992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011992/BDB011992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011992/BDB011992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243158 IC50 91 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243158 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1