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BDBM636825

E3L032004
Internal ID: BDB032004
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB032004/BDB032004.sdf
Basic Properties
Compound ID
E3L032004
Internal ID
BDB032004
Molecular formula
C23H24ClFIN5O5S
Molecular weight
663.897000
Exact mass
663.021544
XLogP
4.2525
TPSA
130.5600
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
37 / 3
Activity summary
Kd unknown 0.35000000 nM
4 activity record(s) imported
InChIKey
DENCXNARUBRERV-UHFFFAOYSA-N
SMILES
CCNC(=O)c1c(Oc2cccc(NS(=O)(=O)NC)c2Cl)c(C)c(=O)n(C)c1Nc1ccc(I)cc1F
Aliases
BDBM636825 (preferred) 4-[2-chloro-3-(methylsulfamoylamino)phenoxy]-N-ethyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (source_name) BDBM636825 (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:BDBM636825 medium
; target=RAF proto-oncogene serine/threonine-protein kinase
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636825 Open - 10.7270/Q2V98D65
PubChem CID169552233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)c1c(Oc2cccc(NS(=O)(=O)NC)c2Cl)c(C)c(=O)n(C)c1Nc1ccc(I)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032004/BDB032004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032004/BDB032004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032004/BDB032004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032004/BDB032004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032004/BDB032004.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:BDBM636825 Kd 0.35 nM Very high DOI: 10.7270/Q2V98D65 3 source records
RAF proto-oncogene serine/threonine-protein kinase
Q13233
E3 ligase component 		BindingDB:BDBM636825 Kd 1 nM Very high DOI: 10.7270/Q2V98D65 1