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BDBM77564

E3L003479
Internal ID: BDB003479
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB003479/BDB003479.sdf
Basic Properties
Compound ID
E3L003479
Internal ID
BDB003479
Molecular formula
C17H13FIN3O2
Molecular weight
437.212000
Exact mass
437.003653
XLogP
2.8623
TPSA
76.3600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 1500.00000000 nM
1 activity record(s) imported
InChIKey
AUQMGRFGIZWQIF-UHFFFAOYSA-N
SMILES
N#Cc1ccc(C(=O)N2CC(O)C2)c(Nc2ccc(I)cc2F)c1
Aliases
BDBM77564 (preferred) 3-(2-Fluoro-4-iodoanilino)-4-(3-hydroxyazetidine-1-carbonyl)benzonitrile (source_name) BDBM77564 (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:BDBM77564 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM77564 Open - 10.7270/Q2CV4PJM
PubChem CID147015305 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(C(=O)N2CC(O)C2)c(Nc2ccc(I)cc2F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003479/BDB003479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003479/BDB003479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003479/BDB003479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003479/BDB003479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003479/BDB003479.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:BDBM77564 IC50 >1500 nM Low DOI: 10.7270/Q2CV4PJM 1