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BDBM31587

E3L001495
Internal ID: BDB001495
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB001495/BDB001495.sdf
Basic Properties
Compound ID
E3L001495
Internal ID
BDB001495
Molecular formula
C24H17N5O2S
Molecular weight
439.500000
Exact mass
439.110296
XLogP
5.2481
TPSA
89.7600
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 8100.00000000 nM
1 activity record(s) imported
InChIKey
XUEHEOHRTKKVET-UHFFFAOYSA-N
SMILES
COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
Aliases
BDBM31587 (preferred) 3-[[[5-[1-(4-methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazol-2-yl]thio]methyl]benzonitrile (source_name) BDBM31587 (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:BDBM31587 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM31587 Open - 10.1016/j.bmc.2009.01.019 PMID: 19200745
PubChem CID42629114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001495/BDB001495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001495/BDB001495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001495/BDB001495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001495/BDB001495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001495/BDB001495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM31587 IC50 8100 nM Low DOI: 10.1016/j.bmc.2009.01.019
PMID: 19200745 		1