< Back to small molecule database

BDBM243118

E3L011956
Internal ID: BDB011956
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011956/BDB011956.sdf
Basic Properties
Compound ID
E3L011956
Internal ID
BDB011956
Molecular formula
C28H28BrN5O4
Molecular weight
578.467000
Exact mass
577.132466
XLogP
3.4750
TPSA
114.7700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
UCZNEGUUTPQZCS-HJPURHCSSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(C#N)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Aliases
BDBM243118 (preferred) (S)-N-((S)-5-acetyl-1-((5-bromo-2-methoxynaphthalen-1-yl)methyl)-7-cyano-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide (source_name) BDBM243118 (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:BDBM243118 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243118 Open - 10.7270/Q2W097X3
PubChem CID118077202 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(C)=O)c2cc(C#N)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011956/BDB011956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011956/BDB011956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011956/BDB011956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011956/BDB011956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011956/BDB011956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243118 IC50 17 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243118 IC50 33120 nM Low DOI: 10.7270/Q2W097X3 1