E3Docker 2.0

< Back to small molecule database

BDBM783240

E3L042237

Internal ID: BDB042237

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042237/BDB042237.sdf

Basic Properties

Compound ID

E3L042237

Internal ID

BDB042237

Molecular formula

C69H91FN12O6

Molecular weight

1203.563000

Exact mass

1202.716857

XLogP

4.9119

TPSA

201.5600

HBA / HBD

12 / 6

Rotatable bonds

Heavy atoms / rings

88 / 11

Activity summary

IC50 unknown 32.00000000 nM
1 activity record(s) imported

InChIKey

YYRUJTJQHANLFF-CYISZNOPSA-N

SMILES

Cc1ccc(Cc2cc3c([nH]c2=O)C(C)(C)CN3C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCC[C@@H](NC(=O)Cc3ccc(CC(=O)N[C@@H]4CCCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)C4)cc3)C2)cc1

Aliases

BDBM783240 (preferred) BDBM783240 (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:BDBM783240	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783240	Open	-	10.7270/Q2XK8MC8

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	Cc1ccc(Cc2cc3c([nH]c2=O)C(C)(C)CN3C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCC[C@@H](NC(=O)Cc3ccc(CC(=O)N[C@@H]4CCCN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(F)cc7)cc65)C4)cc3)C2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042237/BDB042237.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042237/BDB042237.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042237/BDB042237.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042237/BDB042237.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042237/BDB042237.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783240	IC50	32 nM	High	DOI: 10.7270/Q2XK8MC8	1