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BDBM592187

E3L029458
Internal ID: BDB029458
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB029458/BDB029458.sdf
Basic Properties
Compound ID
E3L029458
Internal ID
BDB029458
Molecular formula
C16H14FIN4O2
Molecular weight
440.216000
Exact mass
440.014552
XLogP
2.6657
TPSA
100.1700
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 825.00000000 nM
1 activity record(s) imported
InChIKey
RSEILXINXSTMSN-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C(=O)NOCCN)c(Nc2ccc(I)cc2F)c1
Aliases
BDBM592187 (preferred) N-(2-aminoethoxy)-4-cyano-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM592187 (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:BDBM592187 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM592187 Open - 10.7270/Q2CV4PJM
PubChem CID151768901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C(=O)NOCCN)c(Nc2ccc(I)cc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029458/BDB029458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029458/BDB029458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029458/BDB029458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029458/BDB029458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029458/BDB029458.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:BDBM592187 IC50 825 nM Moderate DOI: 10.7270/Q2CV4PJM 1