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BDBM254004

E3L012059

Internal ID: BDB012059

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB012059/BDB012059.sdf

Basic Properties

Compound ID

E3L012059

Internal ID

BDB012059

Molecular formula

C35H31N7O3

Molecular weight

597.679000

Exact mass

597.248838

XLogP

4.5734

TPSA

115.4400

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

45 / 6

Activity summary

IC50 unknown 1.00000000 nM
2 activity record(s) imported

InChIKey

MUGPHODVYMCYLU-QFIPXVFZSA-N

SMILES

CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3ccc(OC)nc3)nc3cc(C)ccn23)c(C#Cc2ccc3c(ccc(=O)n3C)c2)n1

Aliases

BDBM254004 (preferred) (2S)-N-[5-[2-(6-methoxy-3-pyridinyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-6-[2-(1-methyl-2-oxoquinolin-6-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide (source_name) BDBM254004 (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:BDBM254004	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:BDBM254004	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM254004	Open	-	10.7270/Q24M93G0
PubChem	CID118863011	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3ccc(OC)nc3)nc3cc(C)ccn23)c(C#Cc2ccc3c(ccc(=O)n3C)c2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012059/BDB012059.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012059/BDB012059.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB012059/BDB012059.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012059/BDB012059.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB012059/BDB012059.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM254004	IC50	1 nM	Very high	DOI: 10.7270/Q24M93G0	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM254004	IC50	1269 nM	Low	DOI: 10.7270/Q24M93G0	1