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BDBM7006

E3L000081

Internal ID: BDB000081

Activity data available Local docking-ready structure

Dock with Q13489

Structure

/e3_file/ligand_db/generated/BDB000081/BDB000081.sdf

Basic Properties

Compound ID

E3L000081

Internal ID

BDB000081

Molecular formula

C64H82N12O6

Molecular weight

1115.438000

Exact mass

1114.648028

XLogP

8.0886

TPSA

220.8600

HBA / HBD

10 / 6

Rotatable bonds

Heavy atoms / rings

82 / 10

Activity summary

IC50 < 50.00000000 nM
2 activity record(s) imported

InChIKey

UVNKFINNYRAWNE-XAZFDRPSSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=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

BDBM7006 (preferred) BDBM7006 (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:BDBM7006	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM7006	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)CCCCCCCCCCC(=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/BDB000081/BDB000081.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000081/BDB000081.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000081/BDB000081.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000081/BDB000081.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000081/BDB000081.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM7006	IC50	<50 nM	High	DOI: 10.7270/Q25X27M6	2 source records