< Back to small molecule database

BDBM155984

E3L006855
Internal ID: BDB006855
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB006855/BDB006855.sdf
Basic Properties
Compound ID
E3L006855
Internal ID
BDB006855
Molecular formula
C21H26N4O
Molecular weight
350.466000
Exact mass
350.210661
XLogP
1.8552
TPSA
48.4700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 960.00000000 nM
2 activity record(s) imported
InChIKey
HBFPWPHNKXMOGP-MRXNPFEDSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CCc3cnc(Cc4ccccc4)cc32)CCN1
Aliases
BDBM155984 (preferred) 1-(6-benzyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone (source_name) BDBM155984 (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:BDBM155984 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:BDBM155984 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM155984 Open - 10.7270/Q23T9FXQ
PubChem CID71472159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CCc3cnc(Cc4ccccc4)cc32)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006855/BDB006855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006855/BDB006855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006855/BDB006855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006855/BDB006855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006855/BDB006855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM155984 IC50 960 nM Moderate DOI: 10.7270/Q23T9FXQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM155984 IC50 1100 nM Low DOI: 10.7270/Q23T9FXQ 1