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BDBM45692

E3L002822
Internal ID: BDB002822
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002822/BDB002822.sdf
Basic Properties
Compound ID
E3L002822
Internal ID
BDB002822
Molecular formula
C18H23N5O3
Molecular weight
357.414000
Exact mass
357.180090
XLogP
2.9227
TPSA
81.4300
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UTXJJRSKMNIVQJ-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(CN=Nc2cc(C)nc(N3CCOCC3)n2)c1
Aliases
BDBM45692 (preferred) [(2,5-Dimethoxybenzylidene)amino]-(6-methyl-2-morpholino-pyrimidin-4-yl)amine (source_name) BDBM45692 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45692 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45692 Open - 10.7270/Q21G0JQS
PubChem CID91896665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(CN=Nc2cc(C)nc(N3CCOCC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002822/BDB002822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002822/BDB002822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002822/BDB002822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002822/BDB002822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002822/BDB002822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45692 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1