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BDBM31734

E3L001496
Internal ID: BDB001496
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001496/BDB001496.sdf
Basic Properties
Compound ID
E3L001496
Internal ID
BDB001496
Molecular formula
C16H17NO4
Molecular weight
287.315000
Exact mass
287.115758
XLogP
2.4017
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
MCLDLXLZBMYXOG-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
Aliases
BDBM31734 (preferred) 8-(ethoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (source_name) BDBM31734 (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:BDBM31734 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31734 Open - 10.7270/Q2HD7T4S
PubChem CID2859888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001496/BDB001496.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001496/BDB001496.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001496/BDB001496.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001496/BDB001496.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001496/BDB001496.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM31734 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1