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BDBM156072

E3L006937
Internal ID: BDB006937
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006937/BDB006937.sdf
Basic Properties
Compound ID
E3L006937
Internal ID
BDB006937
Molecular formula
C20H30ClN3O2
Molecular weight
379.932000
Exact mass
379.202655
XLogP
2.6630
TPSA
44.8100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 520.00000000 nM
2 activity record(s) imported
InChIKey
RQHFOWITPJFASQ-BISUUYRGSA-N
SMILES
CCC1(C)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2COC)c2cc(Cl)ccc21
Aliases
BDBM156072 (preferred) 1-(6-chloro-3-ethyl-3-methyl-2H-indol-1-yl)-2-[(2R,5R)-2-(methoxymethyl)-5-methylpiperazin-1-yl]ethanone (source_name) BDBM156072 (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:BDBM156072 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:BDBM156072 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM156072 Open - 10.7270/Q23T9FXQ
PubChem CID71472617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1(C)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2COC)c2cc(Cl)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006937/BDB006937.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006937/BDB006937.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006937/BDB006937.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006937/BDB006937.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006937/BDB006937.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM156072 IC50 520 nM Moderate DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM156072 IC50 1300 nM Low DOI: 10.7270/Q23T9FXQ 1