E3Docker 2.0

BDBM26208

E3L000847

Internal ID: BDB000847

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB000847/BDB000847.sdf

Basic Properties

Compound ID

E3L000847

Internal ID

BDB000847

Molecular formula

C28H34N4O3

Molecular weight

474.605000

Exact mass

474.263091

XLogP

2.5613

TPSA

90.5400

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

35 / 5

Activity summary

Ki unknown 150.00000000 nM
3 activity record(s) imported

InChIKey

YKDUDNBQXZHFLC-JRCPAZTJSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O

Aliases

BDBM26208 (preferred) BDBM26208 (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:BDBM26208	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:BDBM26208	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM26208	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM26208	Open	-	10.1021/jm801146d PMID: 19012392

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@@H](C(=O)N[C@H]3CCCc4ccccc43)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000847/BDB000847.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000847/BDB000847.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000847/BDB000847.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000847/BDB000847.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000847/BDB000847.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26208	Ki	150 nM	Moderate	DOI: 10.1021/jm801146d PMID: 19012392	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26208	Ki	370 nM	Moderate	DOI: 10.1021/jm801146d PMID: 19012392	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26208	Ki	1200 nM	Low	DOI: 10.1021/jm801146d PMID: 19012392	1