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BDBM239419

E3L011669
Internal ID: BDB011669
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011669/BDB011669.sdf
Basic Properties
Compound ID
E3L011669
Internal ID
BDB011669
Molecular formula
C32H34N4O2
Molecular weight
506.650000
Exact mass
506.268176
XLogP
4.5284
TPSA
64.6800
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 1555.00000000 nM
2 activity record(s) imported
InChIKey
VLOSAUPRZMBEGJ-FIPFOOKPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(CCc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
Aliases
BDBM239419 (preferred) (S)-2-Methylamino-N芒鈧€?(S)-1-naphthalen-1-ylmethyl-2-oxo-5-phenethyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-propionamide trifluoroacetate (source_name) BDBM239419 (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:BDBM239419 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239419 Open - 10.7270/Q2W097X3
PubChem CID118076678 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(CCc2ccccc2)c2ccccc2N(Cc2cccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011669/BDB011669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011669/BDB011669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011669/BDB011669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011669/BDB011669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011669/BDB011669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM239419 IC50 1555 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM239419 IC50 >54000 nM Low DOI: 10.7270/Q2W097X3 1