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US10875851, Example 165

E3L020395
Internal ID: BDB020395
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020395/BDB020395.sdf
Basic Properties
Compound ID
E3L020395
Internal ID
BDB020395
Molecular formula
C42H62N8O5
Molecular weight
759.009000
Exact mass
758.484317
XLogP
3.5710
TPSA
167.8500
HBA / HBD
10 / 4
Rotatable bonds
15
Heavy atoms / rings
55 / 6
Activity summary
IC50 unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
QSWXOAXBNXCNPG-GNLUFGTRSA-N
SMILES
COc1cc(CNC(=O)[C@@H]2CN(C3=N[C@@H](C)[C@H](c4ccccc4)O3)CCN2C(=O)[C@@H](CCCCN2CCCCC2)NC2CCC(CN)CC2)ccc1C(N)=O
Aliases
BDBM476509 (preferred) US10875851, Example 165 (source_name) BDBM476509 (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:BDBM476509 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476509 Open - 10.7270/Q2JD50W8
PubChem CID146257387 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)NC2CCC(CN)CC2)ccc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020395/BDB020395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020395/BDB020395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020395/BDB020395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020395/BDB020395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020395/BDB020395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476509 IC50 41 nM High DOI: 10.7270/Q2JD50W8 1