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BDBM50495459

E3L057761

Internal ID: BDB057761

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB057761/BDB057761.sdf

Basic Properties

Compound ID

E3L057761

Internal ID

BDB057761

Molecular formula

C60H78N8O8S2

Molecular weight

1103.466000

Exact mass

1102.538403

XLogP

4.8050

TPSA

199.5400

HBA / HBD

12 / 6

Rotatable bonds

Heavy atoms / rings

78 / 10

Activity summary

EC50 unknown 0.60000000 nM
1 activity record(s) imported

InChIKey

CLINJFPEFBJRHS-SSYCVUOYSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CSC2(CC2)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)CSC12CC2)C1CCCCC1

Aliases

BDBM50495459 (preferred) BDBM50495459 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50495459	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50495459	Open	-	10.1021/jm401075x PMID: 24320998

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)N1CSC2(CC2)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C2CCCCC2)CSC12CC2)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057761/BDB057761.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057761/BDB057761.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057761/BDB057761.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057761/BDB057761.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057761/BDB057761.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50495459	EC50	0.6 nM	Very high	DOI: 10.1021/jm401075x PMID: 24320998	1