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BDBM783238

E3L042235

Internal ID: BDB042235

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042235/BDB042235.sdf

Basic Properties

Compound ID

E3L042235

Internal ID

BDB042235

Molecular formula

C72H104F2N12O6

Molecular weight

1271.698000

Exact mass

1270.816985

XLogP

7.6386

TPSA

201.5600

HBA / HBD

12 / 6

Rotatable bonds

Heavy atoms / rings

92 / 10

Activity summary

IC50 unknown 32.00000000 nM
1 activity record(s) imported

InChIKey

DHPXGOTUUTUWME-KFBUYLCSSA-N

SMILES

C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@@H](NC(=O)CCCCCCCCCCCCC(=O)N[C@@H]3CCCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)C3)C2)CN1

Aliases

BDBM783238 (preferred) BDBM783238 (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:BDBM783238	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783238	Open	-	10.7270/Q2XK8MC8

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@@H](NC(=O)CCCCCCCCCCCCC(=O)N[C@@H]3CCCN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)C3)C2)CN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042235/BDB042235.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042235/BDB042235.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042235/BDB042235.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042235/BDB042235.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042235/BDB042235.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783238	IC50	32 nM	High	DOI: 10.7270/Q2XK8MC8	1