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BDBM783338

E3L042335

Internal ID: BDB042335

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042335/BDB042335.sdf

Basic Properties

Compound ID

E3L042335

Internal ID

BDB042335

Molecular formula

C62H82N12O6

Molecular weight

1091.416000

Exact mass

1090.648028

XLogP

4.5808

TPSA

166.1200

HBA / HBD

16 / 2

Rotatable bonds

Heavy atoms / rings

80 / 11

Activity summary

IC50 unknown 5.35000000 nM
1 activity record(s) imported

InChIKey

AIHXGRAASNMFHL-NFWBYDGYSA-N

SMILES

C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4cccnc4)cc32)[C@@H](CN2CCO[C@H](COc3cccc(OC[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6ncc(Cc7cccnc7)cc65)CCO4)c3)C2)CN1

Aliases

BDBM783338 (preferred) BDBM783338 (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:BDBM783338	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783338	Open	-	10.7270/Q2XK8MC8

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4cccnc4)cc32)[C@@H](CN2CCO[C@H](COc3cccc(OC[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6ncc(Cc7cccnc7)cc65)CCO4)c3)C2)CN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042335/BDB042335.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042335/BDB042335.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042335/BDB042335.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042335/BDB042335.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042335/BDB042335.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783338	IC50	5.35 nM	Very high	DOI: 10.7270/Q2XK8MC8	1