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BDBM243148

E3L011984
Internal ID: BDB011984
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011984/BDB011984.sdf
Basic Properties
Compound ID
E3L011984
Internal ID
BDB011984
Molecular formula
C31H36N4O4
Molecular weight
528.653000
Exact mass
528.273656
XLogP
3.8800
TPSA
98.8200
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 175.00000000 nM
2 activity record(s) imported
InChIKey
HYNQGODBKQUEBT-NVQXNPDNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCC(C)=O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM243148 (preferred) (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(5-oxohexanoyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (source_name) BDBM243148 (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:BDBM243148 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243148 Open - 10.7270/Q2W097X3
PubChem CID118076927 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)CCCC(C)=O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011984/BDB011984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011984/BDB011984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011984/BDB011984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011984/BDB011984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011984/BDB011984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243148 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243148 IC50 175 nM Moderate DOI: 10.7270/Q2W097X3 1