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BDBM228592

E3L011113
Internal ID: BDB011113
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011113/BDB011113.sdf
Basic Properties
Compound ID
E3L011113
Internal ID
BDB011113
Molecular formula
C19H30N6O3
Molecular weight
390.488000
Exact mass
390.237939
XLogP
0.0170
TPSA
115.4600
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 4.87500000 nM
2 activity record(s) imported
InChIKey
DNDOKHQQWLFLBD-QEJZJMRPSA-N
SMILES
CNC(=O)NC[C@@H]1Cc2cccnc2N1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C
Aliases
BDBM228592 (preferred) (2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[(methylcarbamoylamino)methyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]-1-oxobutan-2-yl]propanamide (source_name) BDBM228592 (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:BDBM228592 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM228592 Open - 10.7270/Q2FJ2FNT
PubChem CID117888137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)NC[C@@H]1Cc2cccnc2N1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011113/BDB011113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011113/BDB011113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011113/BDB011113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011113/BDB011113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011113/BDB011113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228592 IC50 4.875 nM Very high DOI: 10.7270/Q2FJ2FNT 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228592 IC50 >55 nM Uncertain DOI: 10.7270/Q2FJ2FNT 1