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BDBM156078

E3L006943
Internal ID: BDB006943
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006943/BDB006943.sdf
Basic Properties
Compound ID
E3L006943
Internal ID
BDB006943
Molecular formula
C20H28BrN3O4
Molecular weight
454.365000
Exact mass
453.126318
XLogP
1.5351
TPSA
71.1100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 480.00000000 nM
2 activity record(s) imported
InChIKey
BFSDDFGNKDTSER-PJVSSZTGSA-N
SMILES
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C(=O)OC)c2ccc(Br)cc21
Aliases
BDBM156078 (preferred) methyl 6-bromo-1-[2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]acetyl]-3-methyl-2H-indole-3-carboxylate (source_name) BDBM156078 (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:BDBM156078 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:BDBM156078 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156078 Open - 10.7270/Q23T9FXQ
PubChem CID90251767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C(=O)OC)c2ccc(Br)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006943/BDB006943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006943/BDB006943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006943/BDB006943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006943/BDB006943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006943/BDB006943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156078 IC50 480 nM Moderate DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156078 IC50 1300 nM Low DOI: 10.7270/Q23T9FXQ 1