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BDBM156071

E3L006936

Internal ID: BDB006936

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB006936/BDB006936.sdf

Basic Properties

Compound ID

E3L006936

Internal ID

BDB006936

Molecular formula

C24H30F2N4O

Molecular weight

428.527000

Exact mass

428.238768

XLogP

3.2240

TPSA

48.4700

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

IC50 unknown 29.00000000 nM
2 activity record(s) imported

InChIKey

AESDLQPCNAFSDI-IIBYNOLFSA-N

SMILES

C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc32)[C@@H](C(F)F)CN1

Aliases

BDBM156071 (preferred) 1-(6-benzyl-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(2R,5R)-2-(difluoromethyl)-5-methylpiperazin-1-yl]ethanone (source_name) BDBM156071 (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:BDBM156071	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:BDBM156071	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM156071	Open	-	10.7270/Q23T9FXQ
PubChem	CID71472615	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)c3cnc(Cc4ccccc4)cc32)[C@@H](C(F)F)CN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006936/BDB006936.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006936/BDB006936.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006936/BDB006936.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006936/BDB006936.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006936/BDB006936.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM156071	IC50	29 nM	High	DOI: 10.7270/Q23T9FXQ	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM156071	IC50	220 nM	Moderate	DOI: 10.7270/Q23T9FXQ	1