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BDBM213387

E3L008750

Internal ID: BDB008750

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB008750/BDB008750.sdf

Basic Properties

Compound ID

E3L008750

Internal ID

BDB008750

Molecular formula

C23H23N7OS

Molecular weight

445.552000

Exact mass

445.168479

XLogP

3.0498

TPSA

97.6200

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

32 / 4

Activity summary

IC50 unknown 1.00000000 nM
2 activity record(s) imported

InChIKey

IBWORPBOOKEPEY-CYBMUJFWSA-N

SMILES

CN[C@H](C)C(=O)Nc1cc(-c2nc(C)nc3nn(C)c(C)c23)cc(C#Cc2cccs2)n1

Aliases

BDBM213387 (preferred) (2R)-2-(methylamino)-N-[6-(2-thiophen-2-ylethynyl)-4-(2,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-yl)-2-pyridinyl]propanamide (source_name) BDBM213387 (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:BDBM213387	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:BDBM213387	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM213387	Open	-	10.7270/Q2JM28G4
PubChem	CID124201788	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)nc3nn(C)c(C)c23)cc(C#Cc2cccs2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008750/BDB008750.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008750/BDB008750.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB008750/BDB008750.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008750/BDB008750.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB008750/BDB008750.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM213387	IC50	1 nM	Very high	DOI: 10.7270/Q2JM28G4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM213387	IC50	10 nM	Very high	DOI: 10.7270/Q2JM28G4	1