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BDBM50621296

E3L063534
Internal ID: BDB063534
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB063534/BDB063534.sdf
Basic Properties
Compound ID
E3L063534
Internal ID
BDB063534
Molecular formula
C24H27BClN3O3
Molecular weight
451.763000
Exact mass
451.183400
XLogP
4.6873
TPSA
65.3800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 400000.00000000 nM
2 activity record(s) imported
InChIKey
VRPVNXMPAVISSZ-UHFFFAOYSA-N
SMILES
CC1(C)OB(C(NC(=O)c2cnn(Cc3ccccc3)c2)c2cccc(Cl)c2)OC1(C)C
Aliases
BDBM50621296 (preferred) 1-benzyl-N-[(3-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrazole-4-carboxamide (source_name) BDBM50621296 (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:BDBM50621296 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50621296 Open - 10.1021/acsmedchemlett.3c00572 PMID: 38628785
PubChem CID172440400 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)OB(C(NC(=O)c2cnn(Cc3ccccc3)c2)c2cccc(Cl)c2)OC1(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063534/BDB063534.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063534/BDB063534.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063534/BDB063534.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063534/BDB063534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063534/BDB063534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50621296 IC50 >400000 nM Low DOI: 10.1021/acsmedchemlett.3c00572
PMID: 38628785 		2 source records