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BDBM50001081

E3L043077

Internal ID: BDB043077

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB043077/BDB043077.sdf

Basic Properties

Compound ID

E3L043077

Internal ID

BDB043077

Molecular formula

C25H35F3N4O2

Molecular weight

480.575000

Exact mass

480.271211

XLogP

2.8159

TPSA

64.6800

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

IC50 unknown 89.00000000 nM
2 activity record(s) imported

InChIKey

CBUKBSAVVSVBEX-ORDMVQLLSA-N

SMILES

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

Aliases

BDBM50001081 (preferred) (2S)-2-(methylamino)-N-[(2S,7R,9S,13S)-14-oxo-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]propanamide (source_name) BDBM50001081 (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:BDBM50001081	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:BDBM50001081	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50001081	Open	-	10.1016/j.bmcl.2014.02.016 PMID: 24631189
PubChem	CID90654380	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(C(F)(F)F)cc4)C[C@H]3N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043077/BDB043077.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043077/BDB043077.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043077/BDB043077.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043077/BDB043077.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043077/BDB043077.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50001081	IC50	89 nM	High	DOI: 10.1016/j.bmcl.2014.02.016 PMID: 24631189	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50001081	IC50	>10000 nM	Low	DOI: 10.1016/j.bmcl.2014.02.016 PMID: 24631189	1