< Back to small molecule database

US11180484, Example 80

E3L022781
Internal ID: BDB022781
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022781/BDB022781.sdf
Basic Properties
Compound ID
E3L022781
Internal ID
BDB022781
Molecular formula
C24H28N10O3
Molecular weight
504.555000
Exact mass
504.234585
XLogP
1.3823
TPSA
138.0000
HBA / HBD
10 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 4000.00000000 nM
1 activity record(s) imported
InChIKey
OLELYTACRIKUHK-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2cnc(N3CCCC3)nc2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1
Aliases
BDBM528129 (preferred) US11180484, Example 80 (source_name) BDBM528129 (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:BDBM528129 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528129 Open - 10.7270/Q2MG7SP5
PubChem CID139301873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nn(Cc2cnc(N3CCCC3)nc2)cc1C(=O)NCc1cc(OC)ccc1-n1cnnn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022781/BDB022781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022781/BDB022781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022781/BDB022781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022781/BDB022781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022781/BDB022781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528129 IC50 >4000 nM Low DOI: 10.7270/Q2MG7SP5 1