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BDBM636818

E3L031997
Internal ID: BDB031997
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB031997/BDB031997.sdf
Basic Properties
Compound ID
E3L031997
Internal ID
BDB031997
Molecular formula
C26H28ClFIN5O6S
Molecular weight
719.961000
Exact mass
719.047759
XLogP
4.4116
TPSA
139.7900
HBA / HBD
7 / 4
Rotatable bonds
12
Heavy atoms / rings
41 / 4
Activity summary
Kd unknown 0.51000000 nM
5 activity record(s) imported
InChIKey
FJNOYUUFAXDTNW-UHFFFAOYSA-N
SMILES
COCCNS(=O)(=O)Nc1cccc(Oc2c(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)n(C)c(=O)c2C)c1Cl
Aliases
BDBM636818 (preferred) 4-[2-chloro-3-(2-methoxyethylsulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (source_name) BDBM636818 (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:BDBM636818 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 BDBM636818 Open - 10.7270/Q2V98D65
PubChem CID169552226 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCNS(=O)(=O)Nc1cccc(Oc2c(C(=O)NC3CC3)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/BDB031997/BDB031997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031997/BDB031997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031997/BDB031997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031997/BDB031997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031997/BDB031997.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:BDBM636818 Kd 1 nM Very high DOI: 10.7270/Q2V98D65 1
RAF proto-oncogene serine/threonine-protein kinase
Q13233
E3 ligase component 		BindingDB:BDBM636818 Kd 0.51 nM Very high DOI: 10.7270/Q2V98D65 3 source records
Serine/threonine-protein kinase B-raf
Q13233
E3 ligase component 		BindingDB:BDBM636818 IC50 <100 nM High DOI: 10.7270/Q2V98D65 1