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BDBM242847

E3L011903
Internal ID: BDB011903
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011903/BDB011903.sdf
Basic Properties
Compound ID
E3L011903
Internal ID
BDB011903
Molecular formula
C25H32N4O3
Molecular weight
436.556000
Exact mass
436.247441
XLogP
2.1350
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 210.00000000 nM
2 activity record(s) imported
InChIKey
DWYXOSQSORZHMJ-MNDAUZPPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)NCc1ccccc1)C(C)C
Aliases
BDBM242847 (preferred) N-benzyl-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (source_name) BDBM242847 (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:BDBM242847 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242847 Open - 10.7270/Q23F4NJK
PubChem CID73296976 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)N1Cc2ccccc2C1C(=O)NCc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011903/BDB011903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011903/BDB011903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011903/BDB011903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011903/BDB011903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011903/BDB011903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242847 IC50 692 nM Moderate DOI: 10.7270/Q23F4NJK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242847 IC50 210 nM Moderate DOI: 10.7270/Q23F4NJK 1