< Back to small molecule database

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 20c

E3L001585
Internal ID: BDB001585
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB001585/BDB001585.sdf
Basic Properties
Compound ID
E3L001585
Internal ID
BDB001585
Molecular formula
C32H45N5O3
Molecular weight
547.744000
Exact mass
547.352240
XLogP
3.2257
TPSA
107.7700
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
IC50 unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
UIAACWOVDAQNKS-IYYUCAQOSA-N
SMILES
CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)CC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1
Aliases
BDBM32592 (preferred) 1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 20c (source_name) BDBM32592 (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:BDBM32592 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM32592 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32592 Open - 10.1016/j.bmc.2009.07.009 PMID: 19620011
PubChem CID44237053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN(CC)CC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001585/BDB001585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001585/BDB001585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001585/BDB001585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001585/BDB001585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001585/BDB001585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM32592 IC50 370 nM Moderate DOI: 10.1016/j.bmc.2009.07.009
PMID: 19620011 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM32592 IC50 110 nM Moderate DOI: 10.1016/j.bmc.2009.07.009
PMID: 19620011 		1