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BDBM783340

E3L042337

Internal ID: BDB042337

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042337/BDB042337.sdf

Basic Properties

Compound ID

E3L042337

Internal ID

BDB042337

Molecular formula

C66H88N10O6

Molecular weight

1117.494000

Exact mass

1116.688831

XLogP

6.4076

TPSA

140.3400

HBA / HBD

14 / 2

Rotatable bonds

Heavy atoms / rings

82 / 11

Activity summary

IC50 unknown 32.00000000 nM
1 activity record(s) imported

InChIKey

WYOQVEKRHFYOBI-QBRWDTAQSA-N

SMILES

Cc1ccc(Cc2cnc3c(c2)N(C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCO[C@H](COc4cccc(OC[C@@H]5CN(C[C@H]6CN[C@H](C)CN6CC(=O)N6CC(C)(C)c7ncc(Cc8ccc(C)cc8)cc76)CCO5)c4)C2)CC3(C)C)cc1

Aliases

BDBM783340 (preferred) BDBM783340 (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:BDBM783340	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783340	Open	-	10.7270/Q2XK8MC8

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cc1ccc(Cc2cnc3c(c2)N(C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCO[C@H](COc4cccc(OC[C@@H]5CN(C[C@H]6CN[C@H](C)CN6CC(=O)N6CC(C)(C)c7ncc(Cc8ccc(C)cc8)cc76)CCO5)c4)C2)CC3(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042337/BDB042337.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042337/BDB042337.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042337/BDB042337.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042337/BDB042337.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042337/BDB042337.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783340	IC50	32 nM	High	DOI: 10.7270/Q2XK8MC8	1