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BDBM319596

E3L014128
Internal ID: BDB014128
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB014128/BDB014128.sdf
Basic Properties
Compound ID
E3L014128
Internal ID
BDB014128
Molecular formula
C24H21F5IN5O3S
Molecular weight
681.425000
Exact mass
681.033000
XLogP
4.6850
TPSA
112.2200
HBA / HBD
5 / 4
Rotatable bonds
11
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
YRKLUPVSKKKSFY-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1cc(Cc2ccnc(NS(=O)(=O)NCCF)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM319596 (preferred) N-cyclopropyl-3,4-difluoro-5-[[3-fluoro-2-(2-fluoroethylsulfamoylamino)-4-pyridinyl]methyl]-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM319596 (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:BDBM319596 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM319596 Open - 10.7270/Q23T9NHT
PubChem CID156808929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC1)c1cc(Cc2ccnc(NS(=O)(=O)NCCF)c2F)c(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014128/BDB014128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014128/BDB014128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014128/BDB014128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014128/BDB014128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014128/BDB014128.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:BDBM319596 IC50 12 nM High DOI: 10.7270/Q23T9NHT 1