E3Docker 2.0

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 26d

E3L001594

Internal ID: BDB001594

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001594/BDB001594.sdf

Basic Properties

Compound ID

E3L001594

Internal ID

BDB001594

Molecular formula

C36H44N6O3S

Molecular weight

640.854000

Exact mass

640.319560

XLogP

3.5482

TPSA

128.5900

HBA / HBD

5 / 5

Rotatable bonds

Heavy atoms / rings

46 / 5

Activity summary

IC50 unknown 54.00000000 nM
2 activity record(s) imported

InChIKey

BAMKYWPNUMTYIE-HVSNEVFASA-N

SMILES

CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=S)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1

Aliases

BDBM32601 (preferred) 1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 26d (source_name) BDBM32601 (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:BDBM32601	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:BDBM32601	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM32601	Open	-	10.1016/j.bmc.2009.07.009 PMID: 19620011
PubChem	CID44237062	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]1CNC(=S)NCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001594/BDB001594.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001594/BDB001594.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001594/BDB001594.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001594/BDB001594.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001594/BDB001594.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32601	IC50	380 nM	Moderate	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM32601	IC50	54 nM	High	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1