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BDBM228603

E3L011124

Internal ID: BDB011124

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB011124/BDB011124.sdf

Basic Properties

Compound ID

E3L011124

Internal ID

BDB011124

Molecular formula

C27H33N5O2

Molecular weight

459.594000

Exact mass

459.263425

XLogP

3.3533

TPSA

86.3600

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

IC50 unknown 0.50600000 nM
2 activity record(s) imported

InChIKey

JYRTVNMQRJKWEK-NWVWQQAFSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNc1ccc2ccccc2c1)C(C)C

Aliases

BDBM228603 (preferred) (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[(naphthalen-2-ylamino)methyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-1-oxobutan-2-yl]propanamide (source_name) BDBM228603 (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:BDBM228603	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM228603	Open	-	10.7270/Q2FJ2FNT
PubChem	CID73777128	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNc1ccc2ccccc2c1)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011124/BDB011124.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011124/BDB011124.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011124/BDB011124.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011124/BDB011124.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011124/BDB011124.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM228603	IC50	3.952 nM	Very high	DOI: 10.7270/Q2FJ2FNT	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM228603	IC50	0.506 nM	Very high	DOI: 10.7270/Q2FJ2FNT	1