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BDBM156063

E3L006928
Internal ID: BDB006928
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006928/BDB006928.sdf
Basic Properties
Compound ID
E3L006928
Internal ID
BDB006928
Molecular formula
C23H29FN4O
Molecular weight
396.510000
Exact mass
396.232540
XLogP
2.5399
TPSA
48.4700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
IHRHKNGNWWICAY-UHFFFAOYSA-N
SMILES
CC1(C)CN(C(=O)CN2CCNC(CF)C2)c2cc(Cc3ccccc3)ncc21
Aliases
BDBM156063 (preferred) 1-{6-Benzyl-3,3-dimethyl-1H,2H,3H-pyrrolo[3,2-c]pyridin-1-yl}-2-[3-(fluoromethyl)piperazin-1-yl]ethan-1-one (source_name) BDBM156063 (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:BDBM156063 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM156063 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156063 Open - 10.7270/Q23T9FXQ
PubChem CID70981529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CN(C(=O)CN2CCNC(CF)C2)c2cc(Cc3ccccc3)ncc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006928/BDB006928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006928/BDB006928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006928/BDB006928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006928/BDB006928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006928/BDB006928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156063 IC50 1500 nM Low DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156063 IC50 10000 nM Low DOI: 10.7270/Q23T9FXQ 1