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BDBM614380

E3L030436
Internal ID: BDB030436
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030436/BDB030436.sdf
Basic Properties
Compound ID
E3L030436
Internal ID
BDB030436
Molecular formula
C22H19F3IN5O3S
Molecular weight
617.391000
Exact mass
617.020543
XLogP
3.9455
TPSA
126.2100
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
OGFOENLUWIJPAQ-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC3CC3)c2F)c(F)cc1Nc1ccc(I)cc1F
Aliases
BDBM614380 (preferred) 5-[[2-(Cyclopropylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM614380 (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:BDBM614380 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614380 Open - 10.7270/Q23T9NHT
PubChem CID156808858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC3CC3)c2F)c(F)cc1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030436/BDB030436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030436/BDB030436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030436/BDB030436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030436/BDB030436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030436/BDB030436.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:BDBM614380 IC50 55 nM High DOI: 10.7270/Q23T9NHT 1