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BDBM614425

E3L030478
Internal ID: BDB030478
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030478/BDB030478.sdf
Basic Properties
Compound ID
E3L030478
Internal ID
BDB030478
Molecular formula
C21H18FIN4O4S
Molecular weight
568.368000
Exact mass
568.007752
XLogP
4.3642
TPSA
123.4100
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
DVSZEHUFBBJQKJ-UHFFFAOYSA-N
SMILES
NC(=O)c1c(Nc2ccc(I)cc2F)cncc1Oc1cccc(NS(=O)(=O)C2CC2)c1
Aliases
BDBM614425 (preferred) 3-[3-(Cyclopropylsulfonylamino)phenoxy]-5-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide (source_name) BDBM614425 (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:BDBM614425 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614425 Open - 10.7270/Q23T9NHT; 10.7270/Q2DF6WQ8
PubChem CID56970682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1c(Nc2ccc(I)cc2F)cncc1Oc1cccc(NS(=O)(=O)C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030478/BDB030478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030478/BDB030478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030478/BDB030478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030478/BDB030478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030478/BDB030478.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:BDBM614425 IC50 11 nM High DOI: 10.7270/Q23T9NHT 1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM614425 IC50 11 nM High DOI: 10.7270/Q2DF6WQ8 1