< Back to small molecule database

BDBM44307

E3L002351
Internal ID: BDB002351
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002351/BDB002351.sdf
Basic Properties
Compound ID
E3L002351
Internal ID
BDB002351
Molecular formula
C26H32N4O3
Molecular weight
448.567000
Exact mass
448.247441
XLogP
3.1849
TPSA
99.3300
HBA / HBD
4 / 4
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 16600.00000000 nM
1 activity record(s) imported
InChIKey
GKXFEKMSFDSYFC-QQMNAOGKSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2cc3ccccc3cc12)C(C)C
Aliases
BDBM44307 (preferred) (2S)-N-[(2S)-1-(anthracen-1-ylamino)-1-oxidanylidene-propan-2-yl]-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide;methanoic acid (source_name) BDBM44307 (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:BDBM44307 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44307 Open - 10.7270/Q2FN14KV
PubChem CID44182188 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](C(=O)N[C@@H](C)C(=O)Nc1cccc2cc3ccccc3cc12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002351/BDB002351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002351/BDB002351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002351/BDB002351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002351/BDB002351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002351/BDB002351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44307 IC50 16600 nM Low DOI: 10.7270/Q2FN14KV 1