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BDBM518256

E3L021660
Internal ID: BDB021660
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB021660/BDB021660.sdf
Basic Properties
Compound ID
E3L021660
Internal ID
BDB021660
Molecular formula
C19H26N4O5
Molecular weight
390.440000
Exact mass
390.190320
XLogP
0.0737
TPSA
109.0000
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 37500.00000000 nM
2 activity record(s) imported
InChIKey
NBMUDTIUNPDSAM-XTPYGBJTSA-N
SMILES
CNC(C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(OC)cc3)N2C1=O
Aliases
BDBM518256 (preferred) (3S,8aS)-N-(4-methoxyphenyl)-3-[2-(methylamino)propanoylamino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (source_name) BDBM518256 (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:BDBM518256 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518256 Open - 10.7270/Q2S185NQ
PubChem CID162678447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)Nc3ccc(OC)cc3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021660/BDB021660.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021660/BDB021660.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021660/BDB021660.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021660/BDB021660.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021660/BDB021660.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM518256 Ki >50000 nM Low DOI: 10.7270/Q2S185NQ 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM518256 Ki 37500 nM Low DOI: 10.7270/Q2S185NQ 1