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BDBM33609

E3L001800
Internal ID: BDB001800
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001800/BDB001800.sdf
Basic Properties
Compound ID
E3L001800
Internal ID
BDB001800
Molecular formula
C14H14ClN5O3
Molecular weight
335.751000
Exact mass
335.078517
XLogP
0.6746
TPSA
103.3400
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 4503.00000000 nM
1 activity record(s) imported
InChIKey
VCXQPXLAECQIKZ-UHFFFAOYSA-N
SMILES
Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1
Aliases
BDBM33609 (preferred) [5-Amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone (source_name) BDBM33609 (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:BDBM33609 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33609 Open - 10.7270/Q21G0JQS
PubChem CID3586649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001800/BDB001800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001800/BDB001800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001800/BDB001800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001800/BDB001800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001800/BDB001800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33609 IC50 4503 nM Low DOI: 10.7270/Q21G0JQS 1