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BDBM44324

E3L002368
Internal ID: BDB002368
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002368/BDB002368.sdf
Basic Properties
Compound ID
E3L002368
Internal ID
BDB002368
Molecular formula
C27H32N4O3
Molecular weight
460.578000
Exact mass
460.247441
XLogP
4.1748
TPSA
87.4700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 6600.00000000 nM
2 activity record(s) imported
InChIKey
RBCIDRCVZZEYPL-NYVOZVTQSA-N
SMILES
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1
Aliases
BDBM44324 (preferred) (2S)-N-[(1S)-1-[(2S)-2-(4,5-diphenyloxazol-2-yl)pyrrolidine-1-carbonyl]propyl]-2-(methylamino)propionamide;formic acid (source_name) BDBM44324 (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:BDBM44324 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44324 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182242 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002368/BDB002368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002368/BDB002368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002368/BDB002368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002368/BDB002368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002368/BDB002368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44324 IC50 6600 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44324 IC50 59000 nM Low DOI: 10.7270/Q2FN14KV 1