E3Docker 2.0

< Back to small molecule database

BDBM156177

E3L007025

Internal ID: BDB007025

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB007025/BDB007025.sdf

Basic Properties

Compound ID

E3L007025

Internal ID

BDB007025

Molecular formula

C24H36F2N6O2

Molecular weight

478.588000

Exact mass

478.286781

XLogP

1.2538

TPSA

72.0200

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

IC50 unknown 24.00000000 nM
2 activity record(s) imported

InChIKey

VDYSXKSVIFOKDC-SJLPKXTDSA-N

SMILES

C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(C(C)(F)F)cc32)[C@@H](CN2CCN(C)C(=O)C2)CN1

Aliases

BDBM156177 (preferred) 4-[[(2R,5R)-1-[2-[6-(1,1-difluoroethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-1-methylpiperazin-2-one (source_name) BDBM156177 (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:BDBM156177	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:BDBM156177	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM156177	Open	-	10.7270/Q23T9FXQ
PubChem	CID90232027	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)c3ncc(C(C)(F)F)cc32)[C@@H](CN2CCN(C)C(=O)C2)CN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007025/BDB007025.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007025/BDB007025.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007025/BDB007025.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007025/BDB007025.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007025/BDB007025.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM156177	IC50	24 nM	High	DOI: 10.7270/Q23T9FXQ	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM156177	IC50	99 nM	High	DOI: 10.7270/Q23T9FXQ	1