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BDBM33091

E3L001709
Internal ID: BDB001709
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001709/BDB001709.sdf
Basic Properties
Compound ID
E3L001709
Internal ID
BDB001709
Molecular formula
C23H18N4O7
Molecular weight
462.418000
Exact mass
462.117549
XLogP
2.5504
TPSA
171.2300
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CZPULDHRXSKUKT-UHFFFAOYSA-N
SMILES
O=C1C=CC(C=NNC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)C(O)=C1O
Aliases
BDBM33091 (preferred) BDBM33091 (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:BDBM33091 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33091 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=CC(C=NNC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)C(O)=C1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001709/BDB001709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001709/BDB001709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001709/BDB001709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001709/BDB001709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001709/BDB001709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33091 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1