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Abt-639

E3L045612
Internal ID: BDB045612
Activity data available Local docking-ready structure
Dock with P35869
Structure
/e3_file/ligand_db/generated/BDB045612/BDB045612.sdf
Basic Properties
Compound ID
E3L045612
Internal ID
BDB045612
Molecular formula
C20H20ClF2N3O3S
Molecular weight
455.914000
Exact mass
455.088197
XLogP
3.3392
TPSA
69.7200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AGPIHNZOZNKRGT-CYBMUJFWSA-N
SMILES
O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
Aliases
BDBM50095309 (preferred) Abt-639 (source_name) BDBM50095309 (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:BDBM50095309 medium
; target=Aryl hydrocarbon receptor
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50095309 Open - 10.1021/acsmedchemlett.5b00023 PMID: 26101566
PubChem CID46851313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045612/BDB045612.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045612/BDB045612.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045612/BDB045612.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045612/BDB045612.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045612/BDB045612.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aryl hydrocarbon receptor
P35869
E3 ligase component 		BindingDB:BDBM50095309 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.5b00023
PMID: 26101566 		1