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BDBM242623

E3L011780
Internal ID: BDB011780
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011780/BDB011780.sdf
Basic Properties
Compound ID
E3L011780
Internal ID
BDB011780
Molecular formula
C33H33BrN4O4
Molecular weight
629.555000
Exact mass
628.168518
XLogP
5.6953
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
MIIIBECDVPUFSN-PKMDPOOCSA-N
SMILES
CCN[C@@H](CC)C(=O)NC1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(c2ccccc2)C1=O
Aliases
BDBM242623 (preferred) (2S)-N-(1-((5-bromo-2-methoxynaphthalen-1-yl)methyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(ethylamino)butanamide (source_name) BDBM242623 (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:BDBM242623 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242623 Open - 10.7270/Q2W097X3
PubChem CID122531487 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN[C@@H](CC)C(=O)NC1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(c2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011780/BDB011780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011780/BDB011780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011780/BDB011780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011780/BDB011780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011780/BDB011780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242623 IC50 32 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242623 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1