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BDBM785078

E3L042708
Internal ID: BDB042708
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB042708/BDB042708.sdf
Basic Properties
Compound ID
E3L042708
Internal ID
BDB042708
Molecular formula
C19H18FIN2O3S
Molecular weight
500.333000
Exact mass
500.006690
XLogP
4.8258
TPSA
67.4300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 < 150.00000000 nM
2 activity record(s) imported
InChIKey
IPZGOZPKIBOVPS-UHFFFAOYSA-N
SMILES
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NOCC1CC1
Aliases
BDBM785078 (preferred) N-(cyclopropylmethoxy)-2-(2-fluoro-4-iodoanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide (source_name) BDBM785078 (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:BDBM785078 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM785078 Open - 10.7270/Q2CV4PJM; 10.7270/Q26Q232M
PubChem CID147963747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NOCC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042708/BDB042708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042708/BDB042708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042708/BDB042708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042708/BDB042708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042708/BDB042708.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:BDBM785078 IC50 <150 nM Uncertain DOI: 10.7270/Q2CV4PJM 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM785078 IC50 <150 nM Uncertain DOI: 10.7270/Q26Q232M 1