< Back to small molecule database

BDBM44292

E3L002336
Internal ID: BDB002336
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002336/BDB002336.sdf
Basic Properties
Compound ID
E3L002336
Internal ID
BDB002336
Molecular formula
C21H29N3O6
Molecular weight
419.478000
Exact mass
419.205636
XLogP
0.3766
TPSA
114.0400
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 4400.00000000 nM
2 activity record(s) imported
InChIKey
MSCQSVVIEZLHAL-XIRDDKMYSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
Aliases
BDBM44292 (preferred) benzyl (2S)-1-[(2S)-4-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylate;formic acid (source_name) BDBM44292 (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:BDBM44292 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44292 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182155 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](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002336/BDB002336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002336/BDB002336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002336/BDB002336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002336/BDB002336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002336/BDB002336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44292 IC50 4400 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44292 IC50 41000 nM Low DOI: 10.7270/Q2FN14KV 1