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BDBM50273673

E3L050669

Internal ID: BDB050669

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490 Dock with Q96P09

Structure

/e3_file/ligand_db/generated/BDB050669/BDB050669.sdf

Basic Properties

Compound ID

E3L050669

Internal ID

BDB050669

Molecular formula

C27H35N5O3

Molecular weight

477.609000

Exact mass

477.273990

XLogP

1.3378

TPSA

102.5700

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

Ki unknown 1.20000000 nM
4 activity record(s) imported

InChIKey

KMHMGJITTBRABL-AWDZXFJFSA-N

SMILES

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

Aliases

BDBM50273673 (preferred) (5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide (source_name) BDBM50273673 (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:BDBM50273673	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273673	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:BDBM50273673	medium ; target=Baculoviral IAP repeat-containing protein 8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273673	Open	-	10.1021/jm201072x; 10.1021/jm801254r PMID: 22148838; 19049347
PubChem	CID25173742	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]1CNCC[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/BDB050669/BDB050669.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050669/BDB050669.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050669/BDB050669.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050669/BDB050669.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050669/BDB050669.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50273673	Ki	1.2 nM	Very high	DOI: 10.1021/jm801254r PMID: 19049347	1
Baculoviral IAP repeat-containing protein 8 Q96P09 E3 ligase component	BindingDB:BDBM50273673	Ki	4.6 nM	Very high	DOI: 10.1021/jm801254r PMID: 19049347	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273673	EC50	18000 nM	Low	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50273673	EC50	9280 nM	Low	DOI: 10.1021/jm201072x PMID: 22148838	1