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BDBM156155

E3L007010
Internal ID: BDB007010
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB007010/BDB007010.sdf
Basic Properties
Compound ID
E3L007010
Internal ID
BDB007010
Molecular formula
C28H35F2N7O
Molecular weight
523.632000
Exact mass
523.287115
XLogP
3.1456
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
OEVJHXJCHXTTGM-UZUQRXQVSA-N
SMILES
Cc1nc(C)n(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)n1
Aliases
BDBM156155 (preferred) BDBM156155 (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:BDBM156155 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156155 Open - 10.7270/Q23T9FXQ
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C)n(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc32)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007010/BDB007010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007010/BDB007010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007010/BDB007010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007010/BDB007010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007010/BDB007010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156155 IC50 79 nM High DOI: 10.7270/Q23T9FXQ 1