< Back to small molecule database

US10875851, Example 118

E3L020352
Internal ID: BDB020352
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020352/BDB020352.sdf
Basic Properties
Compound ID
E3L020352
Internal ID
BDB020352
Molecular formula
C38H57N7O4
Molecular weight
675.919000
Exact mass
675.447203
XLogP
3.8217
TPSA
124.7600
HBA / HBD
9 / 3
Rotatable bonds
14
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 8.10000000 nM
1 activity record(s) imported
InChIKey
PFQPCWZQDIERCN-ZEDQJVKGSA-N
SMILES
COc1cc(CNC(=O)[C@@H]2CN(C3=N[C@@H](C)[C@H](c4ccccc4)O3)CCN2C(=O)[C@@H](CCCCN2CCCCC2)NC(C)C)ccc1CN
Aliases
BDBM476462 (preferred) US10875851, Example 118 (source_name) BDBM476462 (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:BDBM476462 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476462 Open - 10.7270/Q2JD50W8
PubChem CID146257390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)[C@@H]2CN(C3=N[C@@H](C)[C@H](c4ccccc4)O3)CCN2C(=O)[C@@H](CCCCN2CCCCC2)NC(C)C)ccc1CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020352/BDB020352.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020352/BDB020352.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020352/BDB020352.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020352/BDB020352.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020352/BDB020352.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476462 IC50 8.1 nM Very high DOI: 10.7270/Q2JD50W8 1