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BDBM614275

E3L030336
Internal ID: BDB030336
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030336/BDB030336.sdf
Basic Properties
Compound ID
E3L030336
Internal ID
BDB030336
Molecular formula
C24H20F4IN5O3S
Molecular weight
661.419000
Exact mass
661.026771
XLogP
4.4747
TPSA
126.2100
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
XJDANWRYPRBMQG-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(Cc2ccnc(NS(=O)(=O)NC34CC(C3)C4)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM614275 (preferred) 5-[[2-(1-Bicyclo[1.1.1]pentanylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM614275 (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:BDBM614275 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614275 Open - 10.7270/Q23T9NHT
PubChem CID156808881 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)NC34CC(C3)C4)c2F)c(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030336/BDB030336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030336/BDB030336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030336/BDB030336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030336/BDB030336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030336/BDB030336.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:BDBM614275 IC50 13 nM High DOI: 10.7270/Q23T9NHT 1