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BDBM228595

E3L011116
Internal ID: BDB011116
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011116/BDB011116.sdf
Basic Properties
Compound ID
E3L011116
Internal ID
BDB011116
Molecular formula
C20H32N6O3
Molecular weight
404.515000
Exact mass
404.253589
XLogP
0.3592
TPSA
106.6700
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 6.16700000 nM
2 activity record(s) imported
InChIKey
WZRSIBRMVURXEQ-BPUTZDHNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)N(C)C)C(C)C
Aliases
BDBM228595 (preferred) (2S)-N-[(2S)-1-[(2S)-2-[(dimethylcarbamoylamino)methyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (source_name) BDBM228595 (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:BDBM228595 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM228595 Open - 10.7270/Q2FJ2FNT
PubChem CID73777101 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)N1c2ncccc2C[C@H]1CNC(=O)N(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011116/BDB011116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011116/BDB011116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011116/BDB011116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011116/BDB011116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011116/BDB011116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228595 IC50 6.167 nM Very high DOI: 10.7270/Q2FJ2FNT 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228595 IC50 >55 nM Uncertain DOI: 10.7270/Q2FJ2FNT 1