< Back to small molecule database

BDBM239445

E3L011670
Internal ID: BDB011670
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011670/BDB011670.sdf
Basic Properties
Compound ID
E3L011670
Internal ID
BDB011670
Molecular formula
C26H31N5O4S
Molecular weight
509.632000
Exact mass
509.209675
XLogP
2.0583
TPSA
110.8500
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 188.00000000 nM
2 activity record(s) imported
InChIKey
UQLXBECWUIVNNI-AVRDEDQJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)NC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM239445 (preferred) (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-1-(methylsulfamoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM239445 (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:BDBM239445 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239445 Open - 10.7270/Q2W097X3
PubChem CID118077090 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(S(=O)(=O)NC)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011670/BDB011670.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011670/BDB011670.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011670/BDB011670.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011670/BDB011670.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011670/BDB011670.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM239445 IC50 188 nM Moderate DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM239445 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1