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BDBM242833

E3L011889
Internal ID: BDB011889
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011889/BDB011889.sdf
Basic Properties
Compound ID
E3L011889
Internal ID
BDB011889
Molecular formula
C24H28ClFN4O3
Molecular weight
474.964000
Exact mass
474.183397
XLogP
3.2498
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
ZBEWQVCPZWVINP-JBYOLUDKSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl)C(C)C
Aliases
BDBM242833 (preferred) (1S)-N-(2-chloro-6-fluorophenyl)-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (source_name) BDBM242833 (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:BDBM242833 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242833 Open - 10.7270/Q23F4NJK
PubChem CID73296818 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)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011889/BDB011889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011889/BDB011889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011889/BDB011889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011889/BDB011889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011889/BDB011889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242833 IC50 10 nM Very high DOI: 10.7270/Q23F4NJK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242833 IC50 4304 nM Low DOI: 10.7270/Q23F4NJK 1