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BDBM50326215

E3L052679

Internal ID: BDB052679

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB052679/BDB052679.sdf

Basic Properties

Compound ID

E3L052679

Internal ID

BDB052679

Molecular formula

C28H36N4O4

Molecular weight

492.620000

Exact mass

492.273656

XLogP

1.8893

TPSA

110.7700

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

Ki unknown 7.90000000 nM
6 activity record(s) imported

InChIKey

YSWSPOWPCMUWGP-IZFXNUPESA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Aliases

BDBM50326215 (preferred) (3S,6S,9R,10aR)-N-benzhydryl-9-hydroxy-6-((S)-2-(methylamino)propanamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide (source_name) BDBM50326215 (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:BDBM50326215	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:BDBM50326215	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:BDBM50326215	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50326215	Open	-	10.1021/jm100487z PMID: 20684551
PubChem	CID46930628	Open	-

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]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052679/BDB052679.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052679/BDB052679.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052679/BDB052679.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052679/BDB052679.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052679/BDB052679.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50326215	IC50	54 nM	High	DOI: 10.1021/jm100487z PMID: 20684551	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50326215	Ki	7.9 nM	Very high	DOI: 10.1021/jm100487z PMID: 20684551	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50326215	IC50	92 nM	High	DOI: 10.1021/jm100487z PMID: 20684551	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50326215	Ki	22 nM	High	DOI: 10.1021/jm100487z PMID: 20684551	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50326215	IC50	1068 nM	Low	DOI: 10.1021/jm100487z PMID: 20684551	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50326215	Ki	320 nM	Moderate	DOI: 10.1021/jm100487z PMID: 20684551	1