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BDBM783226

E3L042223

Internal ID: BDB042223

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042223/BDB042223.sdf

Basic Properties

Compound ID

E3L042223

Internal ID

BDB042223

Molecular formula

C72H102F2N10O6

Molecular weight

1241.668000

Exact mass

1240.795187

XLogP

8.3379

TPSA

145.3000

HBA / HBD

11 / 1

Rotatable bonds

Heavy atoms / rings

90 / 10

Activity summary

IC50 unknown 32.00000000 nM
1 activity record(s) imported

InChIKey

GOWALENQAGTRIY-XIHFRMFVSA-N

SMILES

CC1C(=O)C(Cc2ccc(F)cc2)=CC2=C1C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCN(C(=O)CCCCCCCCC(=O)N2CCN(C[C@H]3CC[C@H](C)CN3CC(=O)N3CC(C)(C)c4c3cc(Cc3ccc(F)cc3)c(=O)n4C)[C@H](C)C2)C[C@H]1C

Aliases

BDBM783226 (preferred) BDBM783226 (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:BDBM783226	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783226	Open	-	10.7270/Q2XK8MC8

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC1C(=O)C(Cc2ccc(F)cc2)=CC2=C1C(C)(C)CN2C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCN(C(=O)CCCCCCCCC(=O)N2CCN(C[C@H]3CC[C@H](C)CN3CC(=O)N3CC(C)(C)c4c3cc(Cc3ccc(F)cc3)c(=O)n4C)[C@H](C)C2)C[C@H]1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042223/BDB042223.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042223/BDB042223.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042223/BDB042223.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042223/BDB042223.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042223/BDB042223.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783226	IC50	32 nM	High	DOI: 10.7270/Q2XK8MC8	1