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BDBM762511

E3L040643
Internal ID: BDB040643
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB040643/BDB040643.sdf
Basic Properties
Compound ID
E3L040643
Internal ID
BDB040643
Molecular formula
C17H15FIN3O3
Molecular weight
455.227000
Exact mass
455.014218
XLogP
2.2370
TPSA
87.3800
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 < 150.00000000 nM
1 activity record(s) imported
InChIKey
IDEWSJRLCBJTLX-GFCCVEGCSA-N
SMILES
O=c1c2c(Nc3ccc(I)cc3F)cncc2ccn1C[C@@H](O)CO
Aliases
BDBM762511 (preferred) 2-[(2R)-2,3-dihydroxypropyl]-8-(2-fluoro-4-iodoanilino)-2,6-naphthyridin-1-one (source_name) BDBM762511 (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:BDBM762511 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM762511 Open - 10.7270/Q2CV4PJM
PubChem CID147895382 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2c(Nc3ccc(I)cc3F)cncc2ccn1C[C@@H](O)CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040643/BDB040643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040643/BDB040643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040643/BDB040643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040643/BDB040643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040643/BDB040643.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:BDBM762511 IC50 <150 nM Uncertain DOI: 10.7270/Q2CV4PJM 1