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BDBM44368

E3L002412
Internal ID: BDB002412
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002412/BDB002412.sdf
Basic Properties
Compound ID
E3L002412
Internal ID
BDB002412
Molecular formula
C18H25Cl2N5O3
Molecular weight
430.336000
Exact mass
429.133445
XLogP
1.5417
TPSA
102.5700
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 62300.00000000 nM
1 activity record(s) imported
InChIKey
QZLHRUWKJVXDOP-NHYWBVRUSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCCN(CC(=O)NNc2ccc(Cl)c(Cl)c2)C1=O
Aliases
BDBM44368 (preferred) (2S)-N-[(3S)-1-[2-[(3,4-dichlorophenyl)hydrazo]-2-oxoethyl]-2-oxo-3-azepanyl]-2-(methylamino)propanamide;formic acid (source_name) BDBM44368 (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:BDBM44368 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44368 Open - 10.7270/Q29W0CWK
PubChem CID44182190 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]1CCCCN(CC(=O)NNc2ccc(Cl)c(Cl)c2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002412/BDB002412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002412/BDB002412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002412/BDB002412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002412/BDB002412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002412/BDB002412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44368 IC50 62300 nM Low DOI: 10.7270/Q29W0CWK 1