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BDBM50432373

E3L055865
Internal ID: BDB055865
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB055865/BDB055865.sdf
Basic Properties
Compound ID
E3L055865
Internal ID
BDB055865
Molecular formula
C25H22ClN5O3S
Molecular weight
508.003000
Exact mass
507.113188
XLogP
5.1881
TPSA
108.4000
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QHUDPFOODLMGQO-UHFFFAOYSA-N
SMILES
O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
Aliases
BDBM50432373 (preferred) 4-{[4-(1-Benzothiophen-4-Yloxy)-3-Chlorophenyl]amino}-N-(2-Hydroxyethyl)-8,9-Dihydro-7h-Pyrimido[4,5-B]azepine-6-Carboxamide (source_name) BDBM50432373 (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:BDBM50432373 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432373 Open - 10.1016/j.bmc.2013.02.014 PMID: 23490150
PubChem CID71583657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055865/BDB055865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055865/BDB055865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055865/BDB055865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055865/BDB055865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055865/BDB055865.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:BDBM50432373 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2013.02.014
PMID: 23490150 		1