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BDBM59487

E3L003186
Internal ID: BDB003186
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003186/BDB003186.sdf
Basic Properties
Compound ID
E3L003186
Internal ID
BDB003186
Molecular formula
C21H21ClN2O5
Molecular weight
416.861000
Exact mass
416.113899
XLogP
3.1005
TPSA
104.7300
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
29 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
VHJBVNRHFYVQDD-AQTBWJFISA-N
SMILES
COc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1
Aliases
BDBM59487 (preferred) 4-{[2-[(2-Chlorobenzoyl)amino]-3-(4-methoxyphenyl)acryloyl]amino}butanoic acid (source_name) BDBM59487 (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:BDBM59487 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59487 Open - 10.7270/Q2HD7T4S
PubChem CID2278811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCC(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003186/BDB003186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003186/BDB003186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003186/BDB003186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003186/BDB003186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003186/BDB003186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59487 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1