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Kaempferol

E3L000091
Internal ID: BDB000091
Activity data available Local docking-ready structure
Dock with P35869 Dock with P37231 Dock with P98170 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000091/BDB000091.sdf
Basic Properties
Compound ID
E3L000091
Internal ID
BDB000091
Molecular formula
C15H10O6
Molecular weight
286.239000
Exact mass
286.047738
XLogP
2.2824
TPSA
111.1300
HBA / HBD
6 / 4
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 28.00000000 nM
4 activity record(s) imported
InChIKey
IYRMWMYZSQPJKC-UHFFFAOYSA-N
SMILES
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
Aliases
BDBM7462 (preferred) Kaempferol (source_name) BDBM7462 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P35869 AHR;BHLHE76
Aryl hydrocarbon receptor		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM7462 medium
; target=Aryl hydrocarbon receptor
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM7462 medium
; target=Peroxisome proliferator-activated receptor gamma
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM7462 medium
; target=E3 ubiquitin-protein ligase XIAP
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM7462 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM7462 Open - 10.1016/j.bmc.2007.05.046; 10.7270/Q2988C8B; 10.1016/j.bmc.2010.10.046 PMID: 17544277; 33992930; 21087868
PubChem CID5280863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000091/BDB000091.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000091/BDB000091.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000091/BDB000091.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000091/BDB000091.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000091/BDB000091.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM7462 IC50 28 nM High DOI: 10.1016/j.bmc.2007.05.046
PMID: 17544277 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM7462 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2010.10.046
PMID: 21087868 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM7462 EC50 15500 nM Low DOI: 10.7270/Q2988C8B
PMID: 33992930 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM7462 IC50 23100 nM Low DOI: 10.7270/Q2988C8B
PMID: 33992930 		1