< Back to small molecule database

BDBM44317

E3L002361
Internal ID: BDB002361
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002361/BDB002361.sdf
Basic Properties
Compound ID
E3L002361
Internal ID
BDB002361
Molecular formula
C22H34N4O3
Molecular weight
402.539000
Exact mass
402.263091
XLogP
0.9135
TPSA
99.3300
HBA / HBD
4 / 4
Rotatable bonds
8
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 2100.00000000 nM
2 activity record(s) imported
InChIKey
QHPMUVHXAIFHPN-VSRCCCIBSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC1CCc2ccccc2C1)C(C)C
Aliases
BDBM44317 (preferred) formic acid;(2S)-N-[(1S)-2-keto-1-methyl-2-(tetralin-2-ylamino)ethyl]-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butyramide (source_name) BDBM44317 (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:BDBM44317 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44317 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182222 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)C(=O)NC1CCc2ccccc2C1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002361/BDB002361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002361/BDB002361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002361/BDB002361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002361/BDB002361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002361/BDB002361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44317 IC50 2100 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44317 IC50 5300 nM Low DOI: 10.7270/Q2FN14KV 1