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Picoberin

E3L062495
Internal ID: BDB062495
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB062495/BDB062495.sdf
Basic Properties
Compound ID
E3L062495
Internal ID
BDB062495
Molecular formula
C17H13BrClNO
Molecular weight
362.654000
Exact mass
360.986904
XLogP
4.3982
TPSA
20.3100
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
21 / 4
Activity summary
EC50 unknown 0.70000000 nM
2 activity record(s) imported
InChIKey
KMFMHNWLVDMGHT-INIZCTEOSA-N
SMILES
O=C1c2cc(Br)c(Cl)cc2C[C@H]2c3ccccc3CCN12
Aliases
BDBM50602335 (preferred) Picoberin (source_name) BDBM50602335 (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:BDBM50602335 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602335 Open - 10.7270/Q2HM5DH2 PMID: 36459434
PubChem CID167312456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2cc(Br)c(Cl)cc2C[C@H]2c3ccccc3CCN12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062495/BDB062495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062495/BDB062495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062495/BDB062495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062495/BDB062495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062495/BDB062495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50602335 EC50 0.7 nM Very high DOI: 10.7270/Q2HM5DH2
PMID: 36459434 		1
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50602335 EC50 3.2 nM Very high DOI: 10.7270/Q2HM5DH2
PMID: 36459434 		1