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BDBM783225

E3L042222

Internal ID: BDB042222

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042222/BDB042222.sdf

Basic Properties

Compound ID

E3L042222

Internal ID

BDB042222

Molecular formula

C67H93F2N11O6

Molecular weight

1186.548000

Exact mass

1185.727836

XLogP

5.1526

TPSA

159.0200

HBA / HBD

12 / 2

Rotatable bonds

Heavy atoms / rings

86 / 10

Activity summary

IC50 unknown 282.00000000 nM
1 activity record(s) imported

InChIKey

GHZIBARSARDGHF-MGCGJERMSA-N

SMILES

C[C@@H]1CN(CC(=O)C2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2CCN(C(=O)CCCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5c4cc(Cc4ccc(F)cc4)c(=O)n5C)[C@H](C)C3)C[C@H]2C)CN1

Aliases

BDBM783225 (preferred) BDBM783225 (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:BDBM783225	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783225	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)C2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2CCN(C(=O)CCCCC(=O)N3CCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5c4cc(Cc4ccc(F)cc4)c(=O)n5C)[C@H](C)C3)C[C@H]2C)CN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042222/BDB042222.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042222/BDB042222.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042222/BDB042222.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042222/BDB042222.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042222/BDB042222.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783225	IC50	282 nM	Moderate	DOI: 10.7270/Q2XK8MC8	1