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BDBM636823

E3L032002
Internal ID: BDB032002
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB032002/BDB032002.sdf
Basic Properties
Compound ID
E3L032002
Internal ID
BDB032002
Molecular formula
C23H21ClFIN4O3
Molecular weight
582.801000
Exact mass
582.033094
XLogP
5.1011
TPSA
98.3800
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
MQEMRWYENFPPGL-UHFFFAOYSA-N
SMILES
Cc1c(Oc2cccc(N)c2Cl)c(C(=O)NC2CC2)c(Nc2ccc(I)cc2F)n(C)c1=O
Aliases
BDBM636823 (preferred) 4-(3-amino-2-chlorophenoxy)-N-cyclopropyl-2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridine-3-carboxamide (source_name) BDBM636823 (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:BDBM636823 medium
; target=Serine/threonine-protein kinase B-raf
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636823 Open - 10.7270/Q2V98D65
PubChem CID169552231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Oc2cccc(N)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/BDB032002/BDB032002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032002/BDB032002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032002/BDB032002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032002/BDB032002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032002/BDB032002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase B-raf
Q13233
E3 ligase component 		BindingDB:BDBM636823 IC50 <100 nM High DOI: 10.7270/Q2V98D65 1