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BDBM130049

E3L005540

Internal ID: BDB005540

Activity data available Local docking-ready structure

Dock with Q13489

Structure

/e3_file/ligand_db/generated/BDB005540/BDB005540.sdf

Basic Properties

Compound ID

E3L005540

Internal ID

BDB005540

Molecular formula

C58H70N12O6

Molecular weight

1031.276000

Exact mass

1030.554128

XLogP

5.7480

TPSA

220.8600

HBA / HBD

10 / 6

Rotatable bonds

Heavy atoms / rings

76 / 10

Activity summary

IC50 < 10.00000000 nM
2 activity record(s) imported

InChIKey

QWLVLLKEBKWIRS-HCTRBPPDSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2CC[C@H]3CC[C@@H](c4nc5c(-c6ccccc6)cccc5[nH]4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O

Aliases

BDBM130049 (preferred) BDBM130049 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM130049	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM130049	Open	-	10.7270/Q25X27M6

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]1CN(C(=O)CCCCC(=O)N2CC[C@H]3CC[C@@H](c4nc5c(-c6ccccc6)cccc5[nH]4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005540/BDB005540.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005540/BDB005540.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB005540/BDB005540.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005540/BDB005540.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB005540/BDB005540.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM130049	IC50	<10 nM	Very high	DOI: 10.7270/Q25X27M6	2 source records