< Back to small molecule database

BDBM13214

E3L000211
Internal ID: BDB000211
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000211/BDB000211.sdf
Basic Properties
Compound ID
E3L000211
Internal ID
BDB000211
Molecular formula
C26H31N3O4
Molecular weight
449.551000
Exact mass
449.231456
XLogP
2.3013
TPSA
98.7400
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 29000.00000000 nM
1 activity record(s) imported
InChIKey
BWLUJLRDIKFWLK-MQGJPIDWSA-N
SMILES
C[C@H](O)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
Aliases
BDBM13214 (preferred) (3S,6S,9aS)-N-benzhydryl-6-{[(2S)-2-hydroxypropanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide (source_name) BDBM13214 (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:BDBM13214 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM13214 Open - 10.1021/jm061108d PMID: 17181177
PubChem CID16099367 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](O)C(=O)N[C@H]1CCC[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/BDB000211/BDB000211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000211/BDB000211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000211/BDB000211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000211/BDB000211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000211/BDB000211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM13214 Ki 29000 nM Low DOI: 10.1021/jm061108d
PMID: 17181177 		1