< Back to small molecule database

BDBM45639

E3L002769
Internal ID: BDB002769
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002769/BDB002769.sdf
Basic Properties
Compound ID
E3L002769
Internal ID
BDB002769
Molecular formula
C20H25N7O4
Molecular weight
427.465000
Exact mass
427.196802
XLogP
0.7438
TPSA
97.6700
HBA / HBD
11 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HCPGMEYSYAMBNF-UHFFFAOYSA-N
SMILES
CN(N=Cc1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1
Aliases
BDBM45639 (preferred) BDBM45639 (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:BDBM45639 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45639 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(N=Cc1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002769/BDB002769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002769/BDB002769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002769/BDB002769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002769/BDB002769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002769/BDB002769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45639 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1