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BDBM592189

E3L029460
Internal ID: BDB029460
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB029460/BDB029460.sdf
Basic Properties
Compound ID
E3L029460
Internal ID
BDB029460
Molecular formula
C16H12F2IN3O3
Molecular weight
459.190000
Exact mass
458.989146
XLogP
2.8384
TPSA
94.3800
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
HTTSGPZJJGCPGR-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c1F
Aliases
BDBM592189 (preferred) 4-cyano-3-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide (source_name) BDBM592189 (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:BDBM592189 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM592189 Open - 10.7270/Q2CV4PJM
PubChem CID162351014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029460/BDB029460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029460/BDB029460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029460/BDB029460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029460/BDB029460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029460/BDB029460.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:BDBM592189 IC50 <150 nM Uncertain DOI: 10.7270/Q2CV4PJM 1