E3Docker 2.0

< Back to small molecule database

BDBM783275

E3L042272

Internal ID: BDB042272

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042272/BDB042272.sdf

Basic Properties

Compound ID

E3L042272

Internal ID

BDB042272

Molecular formula

C62H86F2N10O9

Molecular weight

1153.427000

Exact mass

1152.654731

XLogP

3.2476

TPSA

189.5100

HBA / HBD

15 / 4

Rotatable bonds

Heavy atoms / rings

83 / 10

Activity summary

IC50 unknown 32.00000000 nM
1 activity record(s) imported

InChIKey

QRVCGJWSFFDAPT-JNADRZSVSA-N

SMILES

C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCO[C@H](COCCOCCOC[C@@H]3CN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)CCO3)C2)CN1

Aliases

BDBM783275 (preferred) BDBM783275 (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:BDBM783275	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783275	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)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCO[C@H](COCCOCCOC[C@@H]3CN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)CCO3)C2)CN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042272/BDB042272.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042272/BDB042272.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042272/BDB042272.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042272/BDB042272.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042272/BDB042272.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783275	IC50	32 nM	High	DOI: 10.7270/Q2XK8MC8	1