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BDBM319595

E3L014127
Internal ID: BDB014127
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB014127/BDB014127.sdf
Basic Properties
Compound ID
E3L014127
Internal ID
BDB014127
Molecular formula
C25H22F4IN5O3S
Molecular weight
675.446000
Exact mass
675.042421
XLogP
4.8779
TPSA
112.2200
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
GZEKNZXQCOKIPI-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1cc(Cc2ccnc(NS(=O)(=O)NC3CC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F
Aliases
BDBM319595 (preferred) N-cyclopropyl-5-[[2-(cyclopropylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (source_name) BDBM319595 (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:BDBM319595 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM319595 Open - 10.7270/Q23T9NHT
PubChem CID156808828 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)NC3CC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014127/BDB014127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014127/BDB014127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014127/BDB014127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014127/BDB014127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014127/BDB014127.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:BDBM319595 IC50 10 nM Very high DOI: 10.7270/Q23T9NHT 1