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BDBM50495450

E3L057752

Internal ID: BDB057752

Activity data available Local docking-ready structure

Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB057752/BDB057752.sdf

Basic Properties

Compound ID

E3L057752

Internal ID

BDB057752

Molecular formula

C60H80N10O10

Molecular weight

1101.360000

Exact mass

1100.605889

XLogP

1.2752

TPSA

240.1600

HBA / HBD

12 / 6

Rotatable bonds

Heavy atoms / rings

80 / 8

Activity summary

EC50 > 370.00000000 nM
1 activity record(s) imported

InChIKey

ANXADOFCYTZHLR-KEMMXFOBSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCN(C(C)=O)CC1)C1CCN(C(C)=O)CC1

Aliases

BDBM50495450 (preferred) BDBM50495450 (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:BDBM50495450	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50495450	Open	-	10.1021/jm401075x PMID: 24320998

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCN(C(C)=O)CC1)C1CCN(C(C)=O)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057752/BDB057752.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057752/BDB057752.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057752/BDB057752.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057752/BDB057752.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057752/BDB057752.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50495450	EC50	>370 nM	Uncertain	DOI: 10.1021/jm401075x PMID: 24320998	1