< Back to small molecule database

US11180484, Example 11

E3L022747
Internal ID: BDB022747
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022747/BDB022747.sdf
Basic Properties
Compound ID
E3L022747
Internal ID
BDB022747
Molecular formula
C28H31N5O4
Molecular weight
501.587000
Exact mass
501.237604
XLogP
3.2382
TPSA
100.2700
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
GQIPLMKRGZCNHM-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(C)c(OC)c1C
Aliases
BDBM528088 (preferred) US11180484, Example 11 (source_name) BDBM528088 (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:BDBM528088 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528088 Open - 10.7270/Q2MG7SP5
PubChem CID139301865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1ncc(C)c(OC)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022747/BDB022747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022747/BDB022747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022747/BDB022747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022747/BDB022747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022747/BDB022747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528088 IC50 >40000 nM Low DOI: 10.7270/Q2MG7SP5 1