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BDBM44282

E3L002326
Internal ID: BDB002326
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002326/BDB002326.sdf
Basic Properties
Compound ID
E3L002326
Internal ID
BDB002326
Molecular formula
C29H38N4O3
Molecular weight
490.648000
Exact mass
490.294391
XLogP
3.2955
TPSA
104.5300
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1900.00000000 nM
2 activity record(s) imported
InChIKey
JUGSLNBWSPRSNU-OCDQVXHZSA-N
SMILES
C[C@H](N)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
Aliases
BDBM44282 (preferred) (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]-N-benzhydrylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (source_name) BDBM44282 (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:BDBM44282 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44282 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25241689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002326/BDB002326.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002326/BDB002326.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002326/BDB002326.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002326/BDB002326.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002326/BDB002326.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44282 IC50 5700 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44282 IC50 1900 nM Low DOI: 10.7270/Q29W0CWK 1