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BDBM44322

E3L002366
Internal ID: BDB002366
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002366/BDB002366.sdf
Basic Properties
Compound ID
E3L002366
Internal ID
BDB002366
Molecular formula
C19H29N5O3
Molecular weight
375.473000
Exact mass
375.227040
XLogP
0.6234
TPSA
102.5700
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 48100.00000000 nM
2 activity record(s) imported
InChIKey
JOCPENJCWKAGJI-LZWOXQAQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCCN([C@H](C)C(=O)NNc2ccccc2)C1=O
Aliases
BDBM44322 (preferred) methanoic acid;(2S)-2-(methylamino)-N-[(3S)-2-oxidanylidene-1-[(2R)-1-oxidanylidene-1-(2-phenylhydrazinyl)propan-2-yl]azepan-3-yl]propanamide (source_name) BDBM44322 (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:BDBM44322 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44322 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182232 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]1CCCCN([C@H](C)C(=O)NNc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002366/BDB002366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002366/BDB002366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002366/BDB002366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002366/BDB002366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002366/BDB002366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44322 IC50 48100 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44322 IC50 158100 nM Low DOI: 10.7270/Q29W0CWK 1