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BDBM44271

E3L002315
Internal ID: BDB002315
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002315/BDB002315.sdf
Basic Properties
Compound ID
E3L002315
Internal ID
BDB002315
Molecular formula
C26H35N5O3
Molecular weight
465.598000
Exact mass
465.273990
XLogP
2.5956
TPSA
93.7800
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 2800.00000000 nM
2 activity record(s) imported
InChIKey
FRNAYOACCIICNW-VJBMBRPKSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NN(c1ccccc1)c1ccccc1)C(C)C
Aliases
BDBM44271 (preferred) formic acid;(2S)-2-(methylamino)-N-[(1S)-2-methyl-1-[(2S)-2-[(N-phenylanilino)carbamoyl]pyrrolidine-1-carbonyl]propyl]propionamide (source_name) BDBM44271 (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:BDBM44271 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44271 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25241664 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)N1CCC[C@H]1C(=O)NN(c1ccccc1)c1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002315/BDB002315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002315/BDB002315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002315/BDB002315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002315/BDB002315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002315/BDB002315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44271 IC50 2800 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44271 IC50 4300 nM Low DOI: 10.7270/Q2FN14KV 1