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BDBM26206

E3L000845

Internal ID: BDB000845

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB000845/BDB000845.sdf

Basic Properties

Compound ID

E3L000845

Internal ID

BDB000845

Molecular formula

C31H34N4O3

Molecular weight

510.638000

Exact mass

510.263091

XLogP

3.2733

TPSA

90.5400

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

Ki unknown 3.00000000 nM
3 activity record(s) imported

InChIKey

DKSXMHRSKSOZAT-MPPVSAIVSA-N

SMILES

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

Aliases

BDBM26206 (preferred) (2R,5S,8S)-N-(diphenylmethyl)-8-[(2S)-2-(methylamino)propanamido]-7-oxo-6-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-triene-5-carboxamide (source_name) BDBM26206 (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:BDBM26206	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:BDBM26206	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:BDBM26206	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM26206	Open	-	10.1021/jm801146d PMID: 19012392
PubChem	CID25138055	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]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000845/BDB000845.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000845/BDB000845.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000845/BDB000845.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000845/BDB000845.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000845/BDB000845.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM26206	Ki	3 nM	Very high	DOI: 10.1021/jm801146d PMID: 19012392	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM26206	Ki	5.9 nM	Very high	DOI: 10.1021/jm801146d PMID: 19012392	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM26206	Ki	30 nM	High	DOI: 10.1021/jm801146d PMID: 19012392	1