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BDBM228594

E3L011115
Internal ID: BDB011115
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011115/BDB011115.sdf
Basic Properties
Compound ID
E3L011115
Internal ID
BDB011115
Molecular formula
C19H29N5O4
Molecular weight
391.472000
Exact mass
391.221954
XLogP
0.4440
TPSA
112.6600
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 1.66900000 nM
2 activity record(s) imported
InChIKey
ZDWCGZXOBQMPMU-QEJZJMRPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1c2ncccc2C[C@H]1CNC(=O)OC)C(C)C
Aliases
BDBM228594 (preferred) methyl N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate (source_name) BDBM228594 (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:BDBM228594 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM228594 Open - 10.7270/Q2FJ2FNT
PubChem CID73777124 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)OC)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011115/BDB011115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011115/BDB011115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011115/BDB011115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011115/BDB011115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011115/BDB011115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228594 IC50 1.669 nM Very high DOI: 10.7270/Q2FJ2FNT 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM228594 IC50 >55 nM Uncertain DOI: 10.7270/Q2FJ2FNT 1