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BDBM242816

E3L011872

Internal ID: BDB011872

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB011872/BDB011872.sdf

Basic Properties

Compound ID

E3L011872

Internal ID

BDB011872

Molecular formula

C25H28BrN5O6S

Molecular weight

606.499000

Exact mass

605.094367

XLogP

1.9959

TPSA

141.9200

HBA / HBD

8 / 2

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 416.00000000 nM
2 activity record(s) imported

InChIKey

CDMOQOOUDAINKO-NPGVVQFXSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C

Aliases

BDBM242816 (preferred) (2S)-N-[(3S,4S)-1-[(6-bromo-1,2-benzoxazol-3-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM242816 (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:BDBM242816	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM242816	Open	-	10.7270/Q2736PT4
PubChem	CID73425991	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]1C(=O)N(Cc2noc3cc(Br)ccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011872/BDB011872.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011872/BDB011872.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011872/BDB011872.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011872/BDB011872.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011872/BDB011872.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242816	IC50	>54800 nM	Low	DOI: 10.7270/Q2736PT4	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM242816	IC50	416 nM	Moderate	DOI: 10.7270/Q2736PT4	1