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BDBM156139

E3L006996

Internal ID: BDB006996

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB006996/BDB006996.sdf

Basic Properties

Compound ID

E3L006996

Internal ID

BDB006996

Molecular formula

C24H35F2N5O2

Molecular weight

463.573000

Exact mass

463.275882

XLogP

2.4923

TPSA

68.7800

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 unknown 29.00000000 nM
4 activity record(s) imported

InChIKey

PXEPLGSRYHWTKA-SJLPKXTDSA-N

SMILES

CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C

Aliases

BDBM156139 (preferred) 1-[[(2R,5R)-1-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one (source_name) BDBM156139 (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:BDBM156139	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:BDBM156139	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM156139	Open	-	10.7270/Q23T9FXQ; 10.1021/acs.jmedchem.6b01877 PMID: 28492317
PubChem	CID90231969	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCCC1=O)CC2(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006996/BDB006996.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006996/BDB006996.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006996/BDB006996.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006996/BDB006996.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006996/BDB006996.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM156139	IC50	29 nM	High	DOI: 10.7270/Q23T9FXQ	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM156139	EC50	150 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b01877 PMID: 28492317	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM156139	IC50	46 nM	High	DOI: 10.7270/Q23T9FXQ	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM156139	EC50	150 nM	Moderate	DOI: 10.1021/acs.jmedchem.6b01877 PMID: 28492317	1