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BDBM614392

E3L030448
Internal ID: BDB030448
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030448/BDB030448.sdf
Basic Properties
Compound ID
E3L030448
Internal ID
BDB030448
Molecular formula
C26H29F2IN6O5S
Molecular weight
702.522000
Exact mass
702.093293
XLogP
3.8661
TPSA
143.4500
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
RUGZAGYYZGVWBZ-UHFFFAOYSA-N
SMILES
Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC(C)(C)C)cc(Cc2ccnc(NS(=O)(=O)NC3CC3)c2F)c1=O
Aliases
BDBM614392 (preferred) 5-[[2-(cyclopropylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridine-3-carboxamide (source_name) BDBM614392 (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:BDBM614392 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614392 Open - 10.7270/Q23T9NHT
PubChem CID156808843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC(C)(C)C)cc(Cc2ccnc(NS(=O)(=O)NC3CC3)c2F)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030448/BDB030448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030448/BDB030448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030448/BDB030448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030448/BDB030448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030448/BDB030448.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:BDBM614392 IC50 48 nM High DOI: 10.7270/Q23T9NHT 1