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BDBM44326

E3L002370
Internal ID: BDB002370
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002370/BDB002370.sdf
Basic Properties
Compound ID
E3L002370
Internal ID
BDB002370
Molecular formula
C19H31N5O4
Molecular weight
393.488000
Exact mass
393.237604
XLogP
-0.2560
TPSA
131.5900
HBA / HBD
6 / 6
Rotatable bonds
10
Heavy atoms / rings
28 / 1
Activity summary
IC50 unknown 8900.00000000 nM
2 activity record(s) imported
InChIKey
YOBWRFPWSISANW-DXSPHCOUSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)O)C(C)C
Aliases
BDBM44326 (preferred) (2S)-N-[(1S)-1-(anilinocarbamoyl)-2-hydroxy-propyl]-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butyramide;formic acid (source_name) BDBM44326 (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:BDBM44326 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44326 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182246 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(=O)NNc1ccccc1)C(C)O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002370/BDB002370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002370/BDB002370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002370/BDB002370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002370/BDB002370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002370/BDB002370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44326 IC50 77000 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44326 IC50 8900 nM Low DOI: 10.7270/Q2FN14KV 1