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BDBM50621298

E3L063536
Internal ID: BDB063536
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB063536/BDB063536.sdf
Basic Properties
Compound ID
E3L063536
Internal ID
BDB063536
Molecular formula
C18H17BClN3O3
Molecular weight
369.617000
Exact mass
369.105149
XLogP
2.0679
TPSA
87.3800
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 400000.00000000 nM
2 activity record(s) imported
InChIKey
ZXWADSDWEAQLAR-UHFFFAOYSA-N
SMILES
O=C(NC(B(O)O)c1cccc(Cl)c1)c1cnn(Cc2ccccc2)c1
Aliases
BDBM50621298 (preferred) [[(1-Benzylpyrazole-4-carbonyl)amino]-(3-chlorophenyl)methyl]boronic acid (source_name) BDBM50621298 (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:BDBM50621298 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621298 Open - 10.1021/acsmedchemlett.3c00572 PMID: 38628785
PubChem CID172453366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC(B(O)O)c1cccc(Cl)c1)c1cnn(Cc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063536/BDB063536.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063536/BDB063536.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063536/BDB063536.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063536/BDB063536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063536/BDB063536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50621298 IC50 >400000 nM Low DOI: 10.1021/acsmedchemlett.3c00572
PMID: 38628785 		2 source records