E3Docker 2.0

< Back to small molecule database

BDBM783311

E3L042308

Internal ID: BDB042308

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042308/BDB042308.sdf

Basic Properties

Compound ID

E3L042308

Internal ID

BDB042308

Molecular formula

C66H92F2N12O8

Molecular weight

1219.534000

Exact mass

1218.712914

XLogP

3.7708

TPSA

220.0200

HBA / HBD

14 / 6

Rotatable bonds

Heavy atoms / rings

88 / 10

Activity summary

IC50 unknown 5.35000000 nM
1 activity record(s) imported

InChIKey

ARFUDWLSXYLBOK-QXOCEMHNSA-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](C(=O)NCCCCCCCCNC(=O)[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

BDBM783311 (preferred) BDBM783311 (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:BDBM783311	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783311	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](CN2CCO[C@H](C(=O)NCCCCCCCCNC(=O)[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/BDB042308/BDB042308.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042308/BDB042308.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042308/BDB042308.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042308/BDB042308.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042308/BDB042308.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783311	IC50	5.35 nM	Very high	DOI: 10.7270/Q2XK8MC8	1