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BDBM32748

E3L001624
Internal ID: BDB001624
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001624/BDB001624.sdf
Basic Properties
Compound ID
E3L001624
Internal ID
BDB001624
Molecular formula
C19H20N4O4
Molecular weight
368.393000
Exact mass
368.148455
XLogP
2.6402
TPSA
99.2500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
USJUWNBUUJTDCF-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)no1
Aliases
BDBM32748 (preferred) [2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate (source_name) BDBM32748 (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:BDBM32748 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32748 Open - 10.7270/Q2PV6HQB
PubChem CID2126283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001624/BDB001624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001624/BDB001624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001624/BDB001624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001624/BDB001624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001624/BDB001624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32748 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1