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BDBM44259

E3L002304
Internal ID: BDB002304
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002304/BDB002304.sdf
Basic Properties
Compound ID
E3L002304
Internal ID
BDB002304
Molecular formula
C31H41N3O3
Molecular weight
503.687000
Exact mass
503.314792
XLogP
4.5506
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 1700.00000000 nM
2 activity record(s) imported
InChIKey
OOKNMLMKKCDZNI-FMMLRUFGSA-N
SMILES
CN[C@@H](C)C(=O)NC(C(=O)C1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
Aliases
BDBM44259 (preferred) (1R)-N-benzhydryl-2-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (source_name) BDBM44259 (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:BDBM44259 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44259 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25199556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)NC(C(=O)C1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002304/BDB002304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002304/BDB002304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002304/BDB002304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002304/BDB002304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002304/BDB002304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44259 IC50 5200 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44259 IC50 1700 nM Low DOI: 10.7270/Q29W0CWK 1