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BDBM44257

E3L002302
Internal ID: BDB002302
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002302/BDB002302.sdf
Basic Properties
Compound ID
E3L002302
Internal ID
BDB002302
Molecular formula
C27H36N4O3
Molecular weight
464.610000
Exact mass
464.278741
XLogP
2.6319
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
SOWOWEPRDWOROA-UHFFFAOYSA-N
SMILES
CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C
Aliases
BDBM44257 (preferred) N-(diphenylmethyl)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid (source_name) BDBM44257 (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:BDBM44257 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44257 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25199550 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)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002302/BDB002302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002302/BDB002302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002302/BDB002302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002302/BDB002302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002302/BDB002302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44257 IC50 1300 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44257 IC50 3900 nM Low DOI: 10.7270/Q2FN14KV 1