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BDBM242583

E3L011746
Internal ID: BDB011746
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011746/BDB011746.sdf
Basic Properties
Compound ID
E3L011746
Internal ID
BDB011746
Molecular formula
C27H30N4O3
Molecular weight
458.562000
Exact mass
458.231791
XLogP
3.1406
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 530.00000000 nM
2 activity record(s) imported
InChIKey
DESGHHDJGPNBIT-XEGCMXMBSA-N
SMILES
CC[C@H](NC)C(=O)NC1C(=O)N(C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Aliases
BDBM242583 (preferred) (2S)-N-(1-methyl-5-((2-methylnaphthalen-1-yl)methyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)butanamide (source_name) BDBM242583 (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:BDBM242583 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242583 Open - 10.7270/Q2W097X3
PubChem CID122531412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC)C(=O)NC1C(=O)N(C)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011746/BDB011746.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011746/BDB011746.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011746/BDB011746.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011746/BDB011746.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011746/BDB011746.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242583 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242583 IC50 530 nM Moderate DOI: 10.7270/Q2W097X3 1