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BDBM45700

E3L002830
Internal ID: BDB002830
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002830/BDB002830.sdf
Basic Properties
Compound ID
E3L002830
Internal ID
BDB002830
Molecular formula
C14H15BrN2O2
Molecular weight
323.190000
Exact mass
322.031690
XLogP
3.1752
TPSA
58.5300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RSBZSEBLXLCJDF-UHFFFAOYSA-N
SMILES
CC1(C)CC(=O)C(=NNc2ccc(Br)cc2)C(=O)C1
Aliases
BDBM45700 (preferred) BDBM45700 (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:BDBM45700 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45700 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CC(=O)C(=NNc2ccc(Br)cc2)C(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002830/BDB002830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002830/BDB002830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002830/BDB002830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002830/BDB002830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002830/BDB002830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45700 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1