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BDBM26209

E3L000848

Internal ID: BDB000848

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB000848/BDB000848.sdf

Basic Properties

Compound ID

E3L000848

Internal ID

BDB000848

Molecular formula

C32H36N4O3

Molecular weight

524.665000

Exact mass

524.278741

XLogP

3.6634

TPSA

90.5400

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

39 / 5

Activity summary

Ki unknown 13.00000000 nM
3 activity record(s) imported

InChIKey

JOHHONWRDYKZMW-PSRPIYIESA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Aliases

BDBM26209 (preferred) (2R,6S,9S)-N-(diphenylmethyl)-9-[(2S)-2-(methylamino)propanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxamide (source_name) BDBM26209 (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:BDBM26209	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:BDBM26209	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:BDBM26209	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM26209	Open	-	10.1021/jm801146d PMID: 19012392
PubChem	CID25138058	Open	-

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]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000848/BDB000848.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000848/BDB000848.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000848/BDB000848.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000848/BDB000848.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000848/BDB000848.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26209	Ki	13 nM	High	DOI: 10.1021/jm801146d PMID: 19012392	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26209	Ki	20 nM	High	DOI: 10.1021/jm801146d PMID: 19012392	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26209	Ki	690 nM	Moderate	DOI: 10.1021/jm801146d PMID: 19012392	1