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BDBM26205

E3L000844

Internal ID: BDB000844

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489

Structure

/e3_file/ligand_db/generated/BDB000844/BDB000844.sdf

Basic Properties

Compound ID

E3L000844

Internal ID

BDB000844

Molecular formula

C29H39N5O3

Molecular weight

505.663000

Exact mass

505.305290

XLogP

2.2327

TPSA

130.5500

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 86.00000000 nM
3 activity record(s) imported

InChIKey

KQHWCFZCUNTTCW-VEGWMBEDSA-N

SMILES

CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1

Aliases

BDBM26205 (preferred) (3s,6s,7r,9as)-6-{[(2s)-2-Aminobutanoyl]amino}-7-(2-Aminoethyl)-N-(Diphenylmethyl)-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide (source_name) BDBM26205 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM26205	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM26205	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM26205	Open	-	10.1016/j.jmb.2008.09.064; 10.1016/j.bmc.2009.07.009 PMID: 18851976; 19620011
PubChem	CID25058143	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000844/BDB000844.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000844/BDB000844.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000844/BDB000844.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000844/BDB000844.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000844/BDB000844.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26205	IC50	250 nM	Moderate	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26205	IC50	86 nM	High	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26205	Ki	220 nM	Moderate	DOI: 10.1016/j.jmb.2008.09.064 PMID: 18851976	1