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BDBM156186

E3L007031
Internal ID: BDB007031
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB007031/BDB007031.sdf
Basic Properties
Compound ID
E3L007031
Internal ID
BDB007031
Molecular formula
C28H38FN5O2
Molecular weight
495.643000
Exact mass
495.300954
XLogP
2.4302
TPSA
60.9400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
BSGTWZBKEOPWNA-HYBUGGRVSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOCC2)CN1
Aliases
BDBM156186 (preferred) 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-(morpholin-4-ylmethyl)piperazin-1-yl]ethanone (source_name) BDBM156186 (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:BDBM156186 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156186 Open - 10.7270/Q23T9FXQ
PubChem CID71471608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOCC2)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007031/BDB007031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007031/BDB007031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007031/BDB007031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007031/BDB007031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007031/BDB007031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156186 IC50 55 nM High DOI: 10.7270/Q23T9FXQ 1