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US10875851, Example 76

E3L020311
Internal ID: BDB020311
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020311/BDB020311.sdf
Basic Properties
Compound ID
E3L020311
Internal ID
BDB020311
Molecular formula
C45H64N8O7S
Molecular weight
861.123000
Exact mass
860.461867
XLogP
3.4532
TPSA
201.6600
HBA / HBD
11 / 5
Rotatable bonds
18
Heavy atoms / rings
61 / 6
Activity summary
IC50 unknown 4.10000000 nM
1 activity record(s) imported
InChIKey
WXVGWHVYROKIRC-SHRGAXDBSA-N
SMILES
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3cccc(CN)c3)CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CC2)CCN(Cc2ccccc2)C3)ccc1CN
Aliases
BDBM476420 (preferred) US10875851, Example 76 (source_name) BDBM476420 (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:BDBM476420 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476420 Open - 10.7270/Q2JD50W8
PubChem CID146263662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3cccc(CN)c3)CCN2C(=O)[C@@H](CCCCNS(C)(=O)=O)NC2CCC3(CC2)CCN(Cc2ccccc2)C3)ccc1CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020311/BDB020311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020311/BDB020311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020311/BDB020311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020311/BDB020311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020311/BDB020311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476420 IC50 4.1 nM Very high DOI: 10.7270/Q2JD50W8 1