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BDBM614306

E3L030365
Internal ID: BDB030365
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB030365/BDB030365.sdf
Basic Properties
Compound ID
E3L030365
Internal ID
BDB030365
Molecular formula
C25H22ClF3IN5O3S
Molecular weight
691.901000
Exact mass
691.012871
XLogP
5.3922
TPSA
112.2200
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 61.00000000 nM
1 activity record(s) imported
InChIKey
OTUVOFAIBFSMKE-UHFFFAOYSA-N
SMILES
O=C(NC1CC1)c1cc(Cc2ccnc(NS(=O)(=O)NC3CC3)c2F)c(F)c(F)c1Nc1ccc(I)cc1Cl
Aliases
BDBM614306 (preferred) 2-(2-chloro-4-iodoanilino)-N-cyclopropyl-5-[[2-(cyclopropylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluorobenzamide (source_name) BDBM614306 (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:BDBM614306 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM614306 Open - 10.7270/Q23T9NHT
PubChem CID156808882 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)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030365/BDB030365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030365/BDB030365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030365/BDB030365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030365/BDB030365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030365/BDB030365.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:BDBM614306 IC50 61 nM High DOI: 10.7270/Q23T9NHT 1