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Benzo[a]pyrene

E3L046501
Internal ID: BDB046501
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB046501/BDB046501.sdf
Basic Properties
Compound ID
E3L046501
Internal ID
BDB046501
Molecular formula
C20H12
Molecular weight
252.316000
Exact mass
252.093900
XLogP
5.7372
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
0
Heavy atoms / rings
20 / 5
Activity summary
EC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
FMMWHPNWAFZXNH-UHFFFAOYSA-N
SMILES
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
Aliases
BDBM50137506 (preferred) Benzo[a]pyrene (source_name) BDBM50137506 (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:BDBM50137506 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50137506 Open - 10.1016/j.bmcl.2003.10.002; 10.1016/j.bmc.2009.12.036 PMID: 14684315; 20060304
PubChem CID2336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046501/BDB046501.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046501/BDB046501.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046501/BDB046501.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046501/BDB046501.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046501/BDB046501.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50137506 EC50 5 nM Very high DOI: 10.1016/j.bmcl.2003.10.002
PMID: 14684315 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50137506 EC50 2700 nM Low DOI: 10.1016/j.bmc.2009.12.036
PMID: 20060304 		1