< Back to small molecule database

BDBM614322

E3L030381
Internal ID: BDB030381
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030381/BDB030381.sdf
Basic Properties
Compound ID
E3L030381
Internal ID
BDB030381
Molecular formula
C24H21F4IN4O3S
Molecular weight
648.420000
Exact mass
648.031522
XLogP
4.9503
TPSA
99.3300
HBA / HBD
4 / 4
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
XKJZAXRHJJVTOB-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
Aliases
BDBM614322 (preferred) N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]benzamide (source_name) BDBM614322 (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:BDBM614322 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614322 Open - 10.7270/Q23T9NHT
PubChem CID156808898 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1cccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(F)c2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030381/BDB030381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030381/BDB030381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030381/BDB030381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030381/BDB030381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030381/BDB030381.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:BDBM614322 IC50 55 nM High DOI: 10.7270/Q23T9NHT 1