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BDBM50078359

E3L045432

Internal ID: BDB045432

Activity data available Local docking-ready structure

Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB045432/BDB045432.sdf

Basic Properties

Compound ID

E3L045432

Internal ID

BDB045432

Molecular formula

C64H80N16O12

Molecular weight

1265.444000

Exact mass

1264.614162

XLogP

0.3500

TPSA

375.3000

HBA / HBD

16 / 10

Rotatable bonds

Heavy atoms / rings

92 / 9

Activity summary

IC50 unknown 3.00000000 nM
5 activity record(s) imported

InChIKey

BCYVAJKIAWNFPS-WBVBMDTLSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C

Aliases

BDBM50078359 (preferred) BDBM50078359 (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:BDBM50078359	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50078359	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50078359	Open	-	10.1021/jm501892g PMID: 25695766

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045432/BDB045432.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045432/BDB045432.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045432/BDB045432.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045432/BDB045432.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045432/BDB045432.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50078359	IC50	3 nM	Very high	DOI: 10.1021/jm501892g PMID: 25695766	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50078359	IC50	9 nM	Very high	DOI: 10.1021/jm501892g PMID: 25695766	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50078359	EC50	49 nM	High	DOI: 10.1021/jm501892g PMID: 25695766	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50078359	IC50	10 nM	Very high	DOI: 10.1021/jm501892g PMID: 25695766	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50078359	IC50	65 nM	High	DOI: 10.1021/jm501892g PMID: 25695766	1