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BDBM242859

E3L011915
Internal ID: BDB011915
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011915/BDB011915.sdf
Basic Properties
Compound ID
E3L011915
Internal ID
BDB011915
Molecular formula
C27H32F2N4O4
Molecular weight
514.573000
Exact mass
514.239162
XLogP
2.5486
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
ZJGSFXWNPAPPLS-DQLWACAZSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1
Aliases
BDBM242859 (preferred) (1S)-N-(2,6-difluorophenyl)-2-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (source_name) BDBM242859 (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:BDBM242859 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242859 Open - 10.7270/Q23F4NJK
PubChem CID73295408 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](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011915/BDB011915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011915/BDB011915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011915/BDB011915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011915/BDB011915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011915/BDB011915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242859 IC50 43900 nM Low DOI: 10.7270/Q23F4NJK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242859 IC50 16 nM High DOI: 10.7270/Q23F4NJK 1