E3Docker 2.0

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BDBM783355

E3L042352

Internal ID: BDB042352

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB042352/BDB042352.sdf

Basic Properties

Compound ID

E3L042352

Internal ID

BDB042352

Molecular formula

C68H90N12O8

Molecular weight

1203.544000

Exact mass

1202.700458

XLogP

3.4690

TPSA

220.0200

HBA / HBD

14 / 6

Rotatable bonds

Heavy atoms / rings

88 / 11

Activity summary

IC50 unknown 5.35000000 nM
1 activity record(s) imported

InChIKey

ORTVDYAZMMOXFV-XDWHOTOFSA-N

SMILES

Cc1ccc(Cc2cc3c([nH]c2=O)C(C)(C)CN3C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCO[C@H](C(=O)NCc3ccc(CNC(=O)[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(C)cc7)cc65)CCO4)cc3)C2)cc1

Aliases

BDBM783355 (preferred) BDBM783355 (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:BDBM783355	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM783355	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]2CN2CCO[C@H](C(=O)NCc3ccc(CNC(=O)[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(C)cc7)cc65)CCO4)cc3)C2)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042352/BDB042352.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042352/BDB042352.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB042352/BDB042352.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042352/BDB042352.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB042352/BDB042352.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM783355	IC50	5.35 nM	Very high	DOI: 10.7270/Q2XK8MC8	1