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BDBM50365841

E3L054192

Internal ID: BDB054192

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB054192/BDB054192.sdf

Basic Properties

Compound ID

E3L054192

Internal ID

BDB054192

Molecular formula

C37H47N5O3

Molecular weight

609.815000

Exact mass

609.367890

XLogP

4.3245

TPSA

102.5700

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

45 / 5

Activity summary

IC50 < 2.00000000 nM
2 activity record(s) imported

InChIKey

NVNDSZWHCFDEAR-UCDLYESDSA-N

SMILES

CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1

Aliases

BDBM50365841 (preferred) (3s,6s,7r,9as)-7-[2-(Benzylamino)ethyl]-N-(Diphenylmethyl)-6-{[(2s)-2-(Methylamino)butanoyl]amino}-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide (source_name) BDBM50365841 (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:BDBM50365841	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:BDBM50365841	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50365841	Open	-	10.1016/j.bmcl.2012.01.098 PMID: 22342627
PubChem	CID44596256	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCNCc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054192/BDB054192.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054192/BDB054192.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054192/BDB054192.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054192/BDB054192.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054192/BDB054192.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50365841	IC50	<2 nM	Very high	DOI: 10.1016/j.bmcl.2012.01.098 PMID: 22342627	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50365841	IC50	110 nM	Moderate	DOI: 10.1016/j.bmcl.2012.01.098 PMID: 22342627	1