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BDBM783213

E3L042210

Internal ID: BDB042210

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042210/BDB042210.sdf

Basic Properties

Compound ID

E3L042210

Internal ID

BDB042210

Molecular formula

C64H88F2N12O4

Molecular weight

1127.484000

Exact mass

1126.701956

XLogP

5.6160

TPSA

149.8400

HBA / HBD

12 / 4

Rotatable bonds

Heavy atoms / rings

82 / 10

Activity summary

IC50 unknown 282.00000000 nM
1 activity record(s) imported

InChIKey

NEFJCECEJVNOCL-DMRYDXSCSA-N

SMILES

C=C(CCC(=C)N1CCN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@H](C)C1)N1CCN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@H](C)C1

Aliases

BDBM783213 (preferred) BDBM783213 (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:BDBM783213	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783213	Open	-	10.7270/Q2XK8MC8

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C(CCC(=C)N1CCN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@H](C)C1)N1CCN(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@H](C)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042210/BDB042210.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042210/BDB042210.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042210/BDB042210.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042210/BDB042210.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042210/BDB042210.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783213	IC50	282 nM	Moderate	DOI: 10.7270/Q2XK8MC8	1