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BDBM155994

E3L006864
Internal ID: BDB006864
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006864/BDB006864.sdf
Basic Properties
Compound ID
E3L006864
Internal ID
BDB006864
Molecular formula
C20H29ClN4O2
Molecular weight
392.931000
Exact mass
392.197904
XLogP
1.7626
TPSA
64.6800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 580.00000000 nM
2 activity record(s) imported
InChIKey
QISAIFKIFKRXFL-CZUORRHYSA-N
SMILES
CC(=O)NC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21
Aliases
BDBM155994 (preferred) N-[[(2R,5R)-1-[2-(6-chloro-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]acetamide (source_name) BDBM155994 (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:BDBM155994 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:BDBM155994 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155994 Open - 10.7270/Q23T9FXQ
PubChem CID90232060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(Cl)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006864/BDB006864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006864/BDB006864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006864/BDB006864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006864/BDB006864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006864/BDB006864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155994 IC50 580 nM Moderate DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155994 IC50 1100 nM Low DOI: 10.7270/Q23T9FXQ 1