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BDBM614420

E3L030475
Internal ID: BDB030475
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030475/BDB030475.sdf
Basic Properties
Compound ID
E3L030475
Internal ID
BDB030475
Molecular formula
C23H23F2IN6O4S
Molecular weight
644.442000
Exact mass
644.051429
XLogP
2.9947
TPSA
134.2200
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
KVLZSRGASWOICS-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1nccc(Cn2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(C)c2=O)c1F
Aliases
BDBM614420 (preferred) N-cyclopropyl-4-(2-fluoro-4-iodoanilino)-1-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-5-methyl-6-oxopyridine-3-carboxamide (source_name) BDBM614420 (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:BDBM614420 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614420 Open - 10.7270/Q23T9NHT
PubChem CID156808849 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1nccc(Cn2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(C)c2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030475/BDB030475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030475/BDB030475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030475/BDB030475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030475/BDB030475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030475/BDB030475.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:BDBM614420 IC50 13 nM High DOI: 10.7270/Q23T9NHT 1