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BDBM44319

E3L002363
Internal ID: BDB002363
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002363/BDB002363.sdf
Basic Properties
Compound ID
E3L002363
Internal ID
BDB002363
Molecular formula
C20H29Cl2N5O3
Molecular weight
458.390000
Exact mass
457.164745
XLogP
2.1762
TPSA
102.5700
HBA / HBD
5 / 4
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 4900.00000000 nM
2 activity record(s) imported
InChIKey
KYDHUTYZSSBXTI-ZLIFDBKOSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNc1ccc(Cl)c(Cl)c1)C(C)C
Aliases
BDBM44319 (preferred) (2S)-N-[(1S)-1-[(2S)-2-[(3,4-dichloroanilino)carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]-2-(methylamino)propionamide;formic acid (source_name) BDBM44319 (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:BDBM44319 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44319 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID44182226 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)NNc1ccc(Cl)c(Cl)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002363/BDB002363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002363/BDB002363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002363/BDB002363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002363/BDB002363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002363/BDB002363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44319 IC50 4900 nM Low DOI: 10.7270/Q29W0CWK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44319 IC50 5300 nM Low DOI: 10.7270/Q2FN14KV 1