E3Docker 2.0

< Back to small molecule database

BDBM783341

E3L042338

Internal ID: BDB042338

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042338/BDB042338.sdf

Basic Properties

Compound ID

E3L042338

Internal ID

BDB042338

Molecular formula

C66H82F6N10O6

Molecular weight

1225.434000

Exact mass

1224.632300

XLogP

7.8284

TPSA

140.3400

HBA / HBD

14 / 2

Rotatable bonds

Heavy atoms / rings

88 / 11

Activity summary

IC50 unknown 282.00000000 nM
1 activity record(s) imported

InChIKey

NIGBWVUVXVCYQH-QXOCEMHNSA-N

SMILES

C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(C(F)(F)F)cc4)cc32)[C@@H](CN2CCO[C@H](COc3cccc(OC[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6ncc(Cc7ccc(C(F)(F)F)cc7)cc65)CCO4)c3)C2)CN1

Aliases

BDBM783341 (preferred) BDBM783341 (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:BDBM783341	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783341	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)c3ncc(Cc4ccc(C(F)(F)F)cc4)cc32)[C@@H](CN2CCO[C@H](COc3cccc(OC[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6ncc(Cc7ccc(C(F)(F)F)cc7)cc65)CCO4)c3)C2)CN1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042338/BDB042338.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042338/BDB042338.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042338/BDB042338.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042338/BDB042338.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042338/BDB042338.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783341	IC50	282 nM	Moderate	DOI: 10.7270/Q2XK8MC8	1