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BDBM391809

E3L017380
Internal ID: BDB017380
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB017380/BDB017380.sdf
Basic Properties
Compound ID
E3L017380
Internal ID
BDB017380
Molecular formula
C19H26N4O4
Molecular weight
374.441000
Exact mass
374.195405
XLogP
-0.2572
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 37500.00000000 nM
8 activity record(s) imported
InChIKey
JVKFFBGNOJIZCH-IIQYYHDJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)NCc3ccccc3)N2C1=O
Aliases
BDBM391809 (preferred) (3S,8aS)-N-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (source_name) BDBM391809 (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:BDBM391809 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM391809 Open - 10.7270/Q25B04VG; 10.7270/Q2S185NQ
PubChem CID90190770 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]1CO[C@H]2CCC(C(=O)NCc3ccccc3)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017380/BDB017380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017380/BDB017380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017380/BDB017380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017380/BDB017380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017380/BDB017380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391809 Ki >50000 nM Low DOI: 10.7270/Q25B04VG 2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391809 Ki >50000 nM Low DOI: 10.7270/Q2S185NQ 2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391809 Ki 37500 nM Low DOI: 10.7270/Q2S185NQ 2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391809 Ki 37500 nM Low DOI: 10.7270/Q25B04VG 2 source records