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3-Methylcholanthrene

E3L007818
Internal ID: BDB007818
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB007818/BDB007818.sdf
Basic Properties
Compound ID
E3L007818
Internal ID
BDB007818
Molecular formula
C21H16
Molecular weight
268.359000
Exact mass
268.125201
XLogP
5.5532
TPSA
0.0000
HBA / HBD
0 / 0
Rotatable bonds
0
Heavy atoms / rings
21 / 5
Activity summary
EC50 unknown 490.00000000 nM
1 activity record(s) imported
InChIKey
PPQNQXQZIWHJRB-UHFFFAOYSA-N
SMILES
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
Aliases
BDBM181120 (preferred) 3-Methylcholanthrene (source_name) BDBM181120 (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:BDBM181120 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM181120 Open - 10.1021/acs.jmedchem.5b01891 PMID: 27145071
PubChem CID1674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007818/BDB007818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007818/BDB007818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007818/BDB007818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007818/BDB007818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007818/BDB007818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM181120 EC50 490 nM Moderate DOI: 10.1021/acs.jmedchem.5b01891
PMID: 27145071 		1