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BDBM56202

E3L003012
Internal ID: BDB003012
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003012/BDB003012.sdf
Basic Properties
Compound ID
E3L003012
Internal ID
BDB003012
Molecular formula
C20H21NO5
Molecular weight
355.390000
Exact mass
355.141973
XLogP
2.4010
TPSA
76.0700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
NAMJXTOLLRLBNM-UHFFFAOYSA-N
SMILES
C=C(C)CC1N(c2cccc(OC)c2)C(=O)C2C(C(=O)O)C3C=CC21O3
Aliases
BDBM56202 (preferred) 3-(3-Methoxyphenyl)-2-(2-methyl-2-propen-1-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid (source_name) BDBM56202 (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:BDBM56202 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM56202 Open - 10.7270/Q2HD7T4S
PubChem CID2947636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)CC1N(c2cccc(OC)c2)C(=O)C2C(C(=O)O)C3C=CC21O3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003012/BDB003012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003012/BDB003012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003012/BDB003012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003012/BDB003012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003012/BDB003012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM56202 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1