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BDBM636814

E3L031993
Internal ID: BDB031993
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB031993/BDB031993.sdf
Basic Properties
Compound ID
E3L031993
Internal ID
BDB031993
Molecular formula
C26H26ClFIN5O5S
Molecular weight
701.946000
Exact mass
701.037194
XLogP
4.9276
TPSA
130.5600
HBA / HBD
6 / 4
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 0.57000000 nM
5 activity record(s) imported
InChIKey
BNVBAFQIVSFMRO-UHFFFAOYSA-N
SMILES
Cc1c(Oc2cccc(NS(=O)(=O)NC3CC3)c2Cl)c(C(=O)NC2CC2)c(Nc2ccc(I)cc2F)n(C)c1=O
Aliases
BDBM636814 (preferred) 4-[2-chloro-3-(cyclopropylsulfamoylamino)phenoxy]-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (source_name) BDBM636814 (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:BDBM636814 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 BDBM636814 Open - 10.7270/Q2V98D65
PubChem CID169552222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Oc2cccc(NS(=O)(=O)NC3CC3)c2Cl)c(C(=O)NC2CC2)c(Nc2ccc(I)cc2F)n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031993/BDB031993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031993/BDB031993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031993/BDB031993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031993/BDB031993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031993/BDB031993.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:BDBM636814 Kd 0.57 nM Very high DOI: 10.7270/Q2V98D65 3 source records
RAF proto-oncogene serine/threonine-protein kinase
Q13233
E3 ligase component 		BindingDB:BDBM636814 Kd 1 nM Very high DOI: 10.7270/Q2V98D65 1
Serine/threonine-protein kinase B-raf
Q13233
E3 ligase component 		BindingDB:BDBM636814 IC50 <100 nM High DOI: 10.7270/Q2V98D65 1