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BDBM50273638

E3L050668

Internal ID: BDB050668

Activity data available Local docking-ready structure

Dock with Q13490 Dock with Q96P09

Structure

/e3_file/ligand_db/generated/BDB050668/BDB050668.sdf

Basic Properties

Compound ID

E3L050668

Internal ID

BDB050668

Molecular formula

C34H41N5O3

Molecular weight

567.734000

Exact mass

567.320940

XLogP

3.2504

TPSA

93.7800

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

Ki unknown 3.70000000 nM
2 activity record(s) imported

InChIKey

KWCRPDVMOUTMME-XPSCAIQQSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Aliases

BDBM50273638 (preferred) (5S,8S,10aR)-N-benzhydryl-3-benzyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (source_name) BDBM50273638 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273638	medium ; target=Baculoviral IAP repeat-containing protein 2
Q96P09	BIRC8;ILP2 Baculoviral IAP repeat-containing protein 8	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273638	medium ; target=Baculoviral IAP repeat-containing protein 8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273638	Open	-	10.1021/jm801254r PMID: 19049347
PubChem	CID25180312	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]1CN(Cc2ccccc2)CC[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/BDB050668/BDB050668.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050668/BDB050668.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050668/BDB050668.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050668/BDB050668.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050668/BDB050668.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50273638	Ki	3.7 nM	Very high	DOI: 10.1021/jm801254r PMID: 19049347	1
Baculoviral IAP repeat-containing protein 8 Q96P09 E3 ligase component	BindingDB:BDBM50273638	Ki	9.8 nM	Very high	DOI: 10.1021/jm801254r PMID: 19049347	1