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BDBM50001122

E3L043093

Internal ID: BDB043093

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB043093/BDB043093.sdf

Basic Properties

Compound ID

E3L043093

Internal ID

BDB043093

Molecular formula

C28H38N4O4

Molecular weight

494.636000

Exact mass

494.289306

XLogP

1.5146

TPSA

90.9800

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

36 / 4

Activity summary

IC50 unknown 200.00000000 nM
4 activity record(s) imported

InChIKey

VTZIYPDRLPFNEM-ZWRHVNEKSA-N

SMILES

C#CCOCC(C(=O)N1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1)c1ccccc1

Aliases

BDBM50001122 (preferred) (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-14-oxo-4-(2-phenyl-3-prop-2-ynoxypropanoyl)-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide (source_name) BDBM50001122 (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:BDBM50001122	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:BDBM50001122	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50001122	Open	-	10.1016/j.bmcl.2014.02.016 PMID: 24631189
PubChem	CID90654396	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C#CCOCC(C(=O)N1CC[C@@H]2C[C@@H]3CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N3[C@@H]2C1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043093/BDB043093.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043093/BDB043093.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043093/BDB043093.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043093/BDB043093.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043093/BDB043093.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50001122	IC50	200 nM	Moderate	DOI: 10.1016/j.bmcl.2014.02.016 PMID: 24631189	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50001122	IC50	500 nM	Moderate	DOI: 10.1016/j.bmcl.2014.02.016 PMID: 24631189	2 source records