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BDBM44275

E3L002319
Internal ID: BDB002319
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002319/BDB002319.sdf
Basic Properties
Compound ID
E3L002319
Internal ID
BDB002319
Molecular formula
C21H33N5O3
Molecular weight
403.527000
Exact mass
403.258340
XLogP
0.8276
TPSA
103.4300
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 12200.00000000 nM
2 activity record(s) imported
InChIKey
GWIVPOVLSSGCSI-LAQRGFTBSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NCc1ccccn1
Aliases
BDBM44275 (preferred) formic acid;(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (source_name) BDBM44275 (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:BDBM44275 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44275 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25241672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[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/BDB002319/BDB002319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002319/BDB002319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002319/BDB002319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002319/BDB002319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002319/BDB002319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44275 IC50 12200 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44275 IC50 14600 nM Low DOI: 10.7270/Q29W0CWK 1