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BDBM77585

E3L003482
Internal ID: BDB003482
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB003482/BDB003482.sdf
Basic Properties
Compound ID
E3L003482
Internal ID
BDB003482
Molecular formula
C18H18FIN2O4S
Molecular weight
504.321000
Exact mass
504.001604
XLogP
2.8374
TPSA
98.6600
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
JCPSCKYXWRUXFE-JTQLQIEISA-N
SMILES
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NC[C@H](O)CO
Aliases
BDBM77585 (preferred) N-[(2S)-2,3-dihydroxypropyl]-2-(2-fluoro-4-iodoanilino)-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-carboxamide (source_name) BDBM77585 (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:BDBM77585 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM77585 Open - 10.7270/Q2CV4PJM
PubChem CID148031052 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NC[C@H](O)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003482/BDB003482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003482/BDB003482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003482/BDB003482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003482/BDB003482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003482/BDB003482.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:BDBM77585 IC50 <150 nM Uncertain DOI: 10.7270/Q2CV4PJM 1