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BDBM783361

E3L042358

Internal ID: BDB042358

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042358/BDB042358.sdf

Basic Properties

Compound ID

E3L042358

Internal ID

BDB042358

Molecular formula

C68H88Cl2N12O10

Molecular weight

1304.432000

Exact mass

1302.612342

XLogP

4.1762

TPSA

238.4800

HBA / HBD

16 / 6

Rotatable bonds

Heavy atoms / rings

92 / 11

Activity summary

IC50 unknown 16.00000000 nM
1 activity record(s) imported

InChIKey

AIXVXKVHWSPNEC-WYVOTNHZSA-N

SMILES

COc1cc(Cl)ccc1Cc1cc2c([nH]c1=O)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCO[C@H](C(=O)NCc2ccc(CNC(=O)[C@@H]3CN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(Cl)cc6OC)cc54)CCO3)cc2)C1

Aliases

BDBM783361 (preferred) BDBM783361 (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:BDBM783361	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783361	Open	-	10.7270/Q2XK8MC8

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	COc1cc(Cl)ccc1Cc1cc2c([nH]c1=O)C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCO[C@H](C(=O)NCc2ccc(CNC(=O)[C@@H]3CN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(Cl)cc6OC)cc54)CCO3)cc2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042358/BDB042358.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042358/BDB042358.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042358/BDB042358.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042358/BDB042358.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042358/BDB042358.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783361	IC50	16 nM	High	DOI: 10.7270/Q2XK8MC8	1