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4-Cyano-2-(2-fluoro-4-iodoanilino)benzoic acid

E3L029449
Internal ID: BDB029449
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB029449/BDB029449.sdf
Basic Properties
Compound ID
E3L029449
Internal ID
BDB029449
Molecular formula
C14H8FIN2O2
Molecular weight
382.132000
Exact mass
381.961454
XLogP
3.7438
TPSA
73.1200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 825.00000000 nM
1 activity record(s) imported
InChIKey
LMHQOKIYCWPJDJ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C(=O)O)c(Nc2ccc(I)cc2F)c1
Aliases
BDBM592177 (preferred) 4-Cyano-2-(2-fluoro-4-iodoanilino)benzoic acid (source_name) BDBM592177 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM592177 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM592177 Open - 10.7270/Q2CV4PJM
PubChem CID148370986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C(=O)O)c(Nc2ccc(I)cc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029449/BDB029449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029449/BDB029449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029449/BDB029449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029449/BDB029449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029449/BDB029449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM592177 IC50 825 nM Moderate DOI: 10.7270/Q2CV4PJM 1