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BDBM614327

E3L030385
Internal ID: BDB030385
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030385/BDB030385.sdf
Basic Properties
Compound ID
E3L030385
Internal ID
BDB030385
Molecular formula
C28H27F4IN4O3S
Molecular weight
702.512000
Exact mass
702.078473
XLogP
6.2631
TPSA
99.3300
HBA / HBD
4 / 4
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 261.00000000 nM
1 activity record(s) imported
InChIKey
NKWJABPDWZOARV-UHFFFAOYSA-N
SMILES
CC1(NS(=O)(=O)Nc2cccc(Cc3cc(C(=O)NC4CC4)c(Nc4ccc(I)cc4F)c(F)c3F)c2F)CCC1
Aliases
BDBM614327 (preferred) N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-[(1-methylcyclobutyl)sulfamoylamino]phenyl]methyl]benzamide (source_name) BDBM614327 (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:BDBM614327 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614327 Open - 10.7270/Q23T9NHT
PubChem CID156808922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(NS(=O)(=O)Nc2cccc(Cc3cc(C(=O)NC4CC4)c(Nc4ccc(I)cc4F)c(F)c3F)c2F)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030385/BDB030385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030385/BDB030385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030385/BDB030385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030385/BDB030385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030385/BDB030385.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:BDBM614327 IC50 261 nM Moderate DOI: 10.7270/Q23T9NHT 1