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BDBM44360

E3L002404
Internal ID: BDB002404
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002404/BDB002404.sdf
Basic Properties
Compound ID
E3L002404
Internal ID
BDB002404
Molecular formula
C30H40N4O3
Molecular weight
504.675000
Exact mass
504.310041
XLogP
3.5562
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 9300.00000000 nM
1 activity record(s) imported
InChIKey
IEJKFYIVTNQIEA-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
Aliases
BDBM44360 (preferred) 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]ethanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid (source_name) BDBM44360 (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:BDBM44360 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44360 Open - 10.7270/Q29W0CWK
PubChem CID25181247 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002404/BDB002404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002404/BDB002404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002404/BDB002404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002404/BDB002404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002404/BDB002404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44360 IC50 9300 nM Low DOI: 10.7270/Q29W0CWK 1