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BDBM44270

E3L002314
Internal ID: BDB002314
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002314/BDB002314.sdf
Basic Properties
Compound ID
E3L002314
Internal ID
BDB002314
Molecular formula
C19H29N5O3
Molecular weight
375.473000
Exact mass
375.227040
XLogP
0.1915
TPSA
103.4300
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
IC50 unknown 18600.00000000 nM
2 activity record(s) imported
InChIKey
UWFVFRMPABVSGG-BPUTZDHNSA-N
SMILES
CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1
Aliases
BDBM44270 (preferred) methanoic acid;(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (source_name) BDBM44270 (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:BDBM44270 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44270 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25241662 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]1C(=O)NCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002314/BDB002314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002314/BDB002314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002314/BDB002314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002314/BDB002314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002314/BDB002314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44270 IC50 18600 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44270 IC50 19500 nM Low DOI: 10.7270/Q29W0CWK 1