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BDBM50450052

E3L056706

Internal ID: BDB056706

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB056706/BDB056706.sdf

Basic Properties

Compound ID

E3L056706

Internal ID

BDB056706

Molecular formula

C31H35FN6O2

Molecular weight

542.659000

Exact mass

542.280553

XLogP

3.1490

TPSA

81.6700

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

40 / 6

Activity summary

IC50 unknown 2.50000000 nM
2 activity record(s) imported

InChIKey

ZJOWQMMGXYFDHJ-CJFMBICVSA-N

SMILES

C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1

Aliases

BDBM50450052 (preferred) 2-[[(2R,5R)-1-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3H-isoindol-1-one (source_name) BDBM50450052 (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:BDBM50450052	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:BDBM50450052	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50450052	Open	-	10.1021/acs.jmedchem.8b00900 PMID: 30091600
PubChem	CID73673640	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056706/BDB056706.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056706/BDB056706.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056706/BDB056706.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056706/BDB056706.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056706/BDB056706.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50450052	IC50	2.5 nM	Very high	DOI: 10.1021/acs.jmedchem.8b00900 PMID: 30091600	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50450052	IC50	47 nM	High	DOI: 10.1021/acs.jmedchem.8b00900 PMID: 30091600	1