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BDBM44337

E3L002381
Internal ID: BDB002381
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002381/BDB002381.sdf
Basic Properties
Compound ID
E3L002381
Internal ID
BDB002381
Molecular formula
C24H33N5O3
Molecular weight
439.560000
Exact mass
439.258340
XLogP
2.2214
TPSA
103.4300
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 9400.00000000 nM
2 activity record(s) imported
InChIKey
JMOAAAYECYQXDL-VDGAXYAQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1c(C)ccc2ncccc12)C(C)C
Aliases
BDBM44337 (preferred) formic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(6-methylquinolin-5-yl)pyrrolidine-2-carboxamide (source_name) BDBM44337 (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:BDBM44337 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44337 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182268 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)N1CCC[C@H]1C(=O)Nc1c(C)ccc2ncccc12)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002381/BDB002381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002381/BDB002381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002381/BDB002381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002381/BDB002381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002381/BDB002381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44337 IC50 9400 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44337 IC50 13800 nM Low DOI: 10.7270/Q29W0CWK 1