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BDBM44312

E3L002356
Internal ID: BDB002356
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002356/BDB002356.sdf
Basic Properties
Compound ID
E3L002356
Internal ID
BDB002356
Molecular formula
C19H31N5O3
Molecular weight
377.489000
Exact mass
377.242690
XLogP
0.7585
TPSA
125.3500
HBA / HBD
5 / 5
Rotatable bonds
9
Heavy atoms / rings
27 / 1
Activity summary
IC50 unknown 4800.00000000 nM
2 activity record(s) imported
InChIKey
IQGJYMXWHSBAEI-BPUTZDHNSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)C
Aliases
BDBM44312 (preferred) (2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(1S)-1-(anilinocarbamoyl)-2-methyl-propyl]-3-methyl-butyramide;formic acid (source_name) BDBM44312 (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:BDBM44312 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44312 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)NNc1ccccc1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002356/BDB002356.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002356/BDB002356.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002356/BDB002356.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002356/BDB002356.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002356/BDB002356.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44312 IC50 151000 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44312 IC50 4800 nM Low DOI: 10.7270/Q2FN14KV 1