< Back to small molecule database

US11180484, Reference Example I

E3L022737
Internal ID: BDB022737
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB022737/BDB022737.sdf
Basic Properties
Compound ID
E3L022737
Internal ID
BDB022737
Molecular formula
C24H24ClN5O2
Molecular weight
449.942000
Exact mass
449.161853
XLogP
3.9060
TPSA
73.9700
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 40000.00000000 nM
2 activity record(s) imported
InChIKey
UVWDUNJLDUOHNO-UHFFFAOYSA-N
SMILES
COCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1cccc(Cl)c1
Aliases
BDBM528075 (preferred) US11180484, Reference Example I (source_name) BDBM528075 (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:BDBM528075 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM528075 Open - 10.7270/Q2MG7SP5
PubChem CID132203063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022737/BDB022737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022737/BDB022737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022737/BDB022737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022737/BDB022737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022737/BDB022737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM528075 IC50 >40000 nM Low DOI: 10.7270/Q2MG7SP5 2 source records