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BDBM614364

E3L030421
Internal ID: BDB030421
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030421/BDB030421.sdf
Basic Properties
Compound ID
E3L030421
Internal ID
BDB030421
Molecular formula
C26H25F4N5O3S
Molecular weight
563.577000
Exact mass
563.161424
XLogP
4.6181
TPSA
112.2200
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 222.00000000 nM
1 activity record(s) imported
InChIKey
ZXRMCWVMPXUCJH-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F
Aliases
BDBM614364 (preferred) N-cyclopropyl-2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide (source_name) BDBM614364 (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:BDBM614364 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614364 Open - 10.7270/Q23T9NHT
PubChem CID156808787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(C4CC4)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030421/BDB030421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030421/BDB030421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030421/BDB030421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030421/BDB030421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030421/BDB030421.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:BDBM614364 IC50 222 nM Moderate DOI: 10.7270/Q23T9NHT 1