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BDBM50001080

E3L043076

Internal ID: BDB043076

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB043076/BDB043076.sdf

Basic Properties

Compound ID

E3L043076

Internal ID

BDB043076

Molecular formula

C24H35N5O4

Molecular weight

457.575000

Exact mass

457.268905

XLogP

1.7053

TPSA

107.8200

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 44.00000000 nM
2 activity record(s) imported

InChIKey

AQTFKDCKLOSLNK-ORDMVQLLSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc([N+](=O)[O-])cc4)C[C@H]3N2C1=O

Aliases

BDBM50001080 (preferred) (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-4-[2-(4-nitrophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide (source_name) BDBM50001080 (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:BDBM50001080	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:BDBM50001080	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50001080	Open	-	10.1016/j.bmcl.2014.02.016 PMID: 24631189
PubChem	CID90654379	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]1CCC[C@H]2C[C@H]3CCN(CCc4ccc([N+](=O)[O-])cc4)C[C@H]3N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043076/BDB043076.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043076/BDB043076.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043076/BDB043076.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043076/BDB043076.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043076/BDB043076.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50001080	IC50	44 nM	High	DOI: 10.1016/j.bmcl.2014.02.016 PMID: 24631189	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50001080	IC50	8300 nM	Low	DOI: 10.1016/j.bmcl.2014.02.016 PMID: 24631189	1