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BDBM33482

E3L001792
Internal ID: BDB001792
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001792/BDB001792.sdf
Basic Properties
Compound ID
E3L001792
Internal ID
BDB001792
Molecular formula
C18H17N3O6
Molecular weight
371.349000
Exact mass
371.111735
XLogP
2.9341
TPSA
114.0300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WDHALLBDPGWXSU-UHFFFAOYSA-N
SMILES
Cc1cccc(C)c1OCC(=O)N[N-][CH+]c1cc2c(cc1[N+](=O)[O-])OCO2
Aliases
BDBM33482 (preferred) BDBM33482 (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:BDBM33482 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33482 Open - 10.7270/Q2PV6HQB
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1OCC(=O)N[N-][CH+]c1cc2c(cc1[N+](=O)[O-])OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001792/BDB001792.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001792/BDB001792.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001792/BDB001792.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001792/BDB001792.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001792/BDB001792.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33482 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1