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BDBM614314

E3L030373
Internal ID: BDB030373
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030373/BDB030373.sdf
Basic Properties
Compound ID
E3L030373
Internal ID
BDB030373
Molecular formula
C21H19F3IN5O2S
Molecular weight
589.381000
Exact mass
589.025629
XLogP
4.4005
TPSA
109.4700
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 224.00000000 nM
1 activity record(s) imported
InChIKey
YSOXURBNXLFBCL-UHFFFAOYSA-N
SMILES
CNS(C)(=O)=Nc1cc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)ccn1
Aliases
BDBM614314 (preferred) 3,4-Difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-[[methyl-(methylamino)-oxo-lambda6-sulfanylidene]amino]-4-pyridinyl]methyl]benzamide (source_name) BDBM614314 (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:BDBM614314 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614314 Open - 10.7270/Q23T9NHT
PubChem CID156808969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(C)(=O)=Nc1cc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030373/BDB030373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030373/BDB030373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030373/BDB030373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030373/BDB030373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030373/BDB030373.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:BDBM614314 IC50 224 nM Moderate DOI: 10.7270/Q23T9NHT 1