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BDBM636816

E3L031995
Internal ID: BDB031995
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB031995/BDB031995.sdf
Basic Properties
Compound ID
E3L031995
Internal ID
BDB031995
Molecular formula
C23H21ClF4IN5O5S
Molecular weight
717.867000
Exact mass
716.993278
XLogP
4.7949
TPSA
130.5600
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 3
Activity summary
Kd unknown 0.38000000 nM
5 activity record(s) imported
InChIKey
IFXSTZGRNGAZOQ-UHFFFAOYSA-N
SMILES
CNS(=O)(=O)Nc1cccc(Oc2c(C(=O)NCC(F)(F)F)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1Cl
Aliases
BDBM636816 (preferred) 4-[2-chloro-3-(methylsulfamoylamino)phenoxy]-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (source_name) BDBM636816 (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:BDBM636816 medium
; target=Serine/threonine-protein kinase B-raf; RAF proto-oncogene serine/threonine-protein kinase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636816 Open - 10.7270/Q2V98D65
PubChem CID169552224 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)Nc1cccc(Oc2c(C(=O)NCC(F)(F)F)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031995/BDB031995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031995/BDB031995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031995/BDB031995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031995/BDB031995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031995/BDB031995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
RAF proto-oncogene serine/threonine-protein kinase
Q13233
E3 ligase component 		BindingDB:BDBM636816 Kd 0.38 nM Very high DOI: 10.7270/Q2V98D65 3 source records
RAF proto-oncogene serine/threonine-protein kinase
Q13233
E3 ligase component 		BindingDB:BDBM636816 Kd 1 nM Very high DOI: 10.7270/Q2V98D65 1
Serine/threonine-protein kinase B-raf
Q13233
E3 ligase component 		BindingDB:BDBM636816 IC50 <100 nM High DOI: 10.7270/Q2V98D65 1