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BDBM156189

E3L007033

Internal ID: BDB007033

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB007033/BDB007033.sdf

Basic Properties

Compound ID

E3L007033

Internal ID

BDB007033

Molecular formula

C29H40FN5O2

Molecular weight

509.670000

Exact mass

509.316604

XLogP

2.8187

TPSA

60.9400

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

EC50 unknown 2.40000000 nM
3 activity record(s) imported

InChIKey

XIQKDUKFFKQZAO-TYBLODHISA-N

SMILES

C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@@H]2C)CN1

Aliases

BDBM156189 (preferred) 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3S)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (source_name) BDBM156189 (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:BDBM156189	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:BDBM156189	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM156189	Open	-	10.7270/Q23T9FXQ; 10.1021/acs.jmedchem.6b01877 PMID: 28492317
PubChem	CID90232174	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(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@@H]2C)CN1	keep_bindingdb_stereo_or_protonation_variant
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007033/BDB007033.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007033/BDB007033.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007033/BDB007033.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007033/BDB007033.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007033/BDB007033.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM156189	EC50	2.4 nM	Very high	DOI: 10.1021/acs.jmedchem.6b01877 PMID: 28492317	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM156189	IC50	88 nM	High	DOI: 10.7270/Q23T9FXQ	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM156189	EC50	37 nM	High	DOI: 10.1021/acs.jmedchem.6b01877 PMID: 28492317	1