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BDBM213381

E3L008744

Internal ID: BDB008744

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB008744/BDB008744.sdf

Basic Properties

Compound ID

E3L008744

Internal ID

BDB008744

Molecular formula

C29H28N8O

Molecular weight

504.598000

Exact mass

504.238608

XLogP

3.8450

TPSA

110.5100

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 1.00000000 nM
2 activity record(s) imported

InChIKey

FWARKFCRMQWMOT-GOSISDBHSA-N

SMILES

CN[C@H](C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(C#Cc2ccc3c(C)nccc3c2)n1

Aliases

BDBM213381 (preferred) (2R)-2-(methylamino)-N-[6-[2-(1-methylisoquinolin-6-yl)ethynyl]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)-2-pyridinyl]propanamide (source_name) BDBM213381 (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:BDBM213381	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:BDBM213381	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM213381	Open	-	10.7270/Q2JM28G4
PubChem	CID124201782	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@H](C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(C#Cc2ccc3c(C)nccc3c2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008744/BDB008744.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008744/BDB008744.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008744/BDB008744.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008744/BDB008744.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008744/BDB008744.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM213381	IC50	1 nM	Very high	DOI: 10.7270/Q2JM28G4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM213381	IC50	151 nM	Moderate	DOI: 10.7270/Q2JM28G4	1