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BDBM636787

E3L031968
Internal ID: BDB031968
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB031968/BDB031968.sdf
Basic Properties
Compound ID
E3L031968
Internal ID
BDB031968
Molecular formula
C24H25FIN5O4S
Molecular weight
625.464000
Exact mass
625.065602
XLogP
4.4685
TPSA
127.8100
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
XTLFLWJOTUBJJP-PSXMRANNSA-N
SMILES
Cc1c(Oc2cccc(N=[S@@](C)(N)=O)c2)c(C(=O)NC2CC2)c(Nc2ccc(I)cc2F)n(C)c1=O
Aliases
BDBM636787 (preferred) BDBM636787 (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:BDBM636787 medium
; target=Serine/threonine-protein kinase B-raf
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636787 Open - 10.7270/Q2V98D65
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Oc2cccc(N=[S@@](C)(N)=O)c2)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/BDB031968/BDB031968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031968/BDB031968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031968/BDB031968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031968/BDB031968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031968/BDB031968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Serine/threonine-protein kinase B-raf
Q13233
E3 ligase component 		BindingDB:BDBM636787 IC50 <100 nM High DOI: 10.7270/Q2V98D65 2 source records