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US10875851, Example 128

E3L020362
Internal ID: BDB020362
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020362/BDB020362.sdf
Basic Properties
Compound ID
E3L020362
Internal ID
BDB020362
Molecular formula
C43H59N7O5S2
Molecular weight
818.123000
Exact mass
817.401910
XLogP
4.9057
TPSA
135.6800
HBA / HBD
10 / 3
Rotatable bonds
15
Heavy atoms / rings
57 / 7
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
DOWFRFOWSMVKLV-FVSSFISOSA-N
SMILES
C[C@@H]1N=C(N2CCN(C(=O)[C@@H](CCCCNS(C)(=O)=O)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
Aliases
BDBM476472 (preferred) US10875851, Example 128 (source_name) BDBM476472 (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:BDBM476472 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476472 Open - 10.7270/Q2JD50W8
PubChem CID146257724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1N=C(N2CCN(C(=O)[C@@H](CCCCNS(C)(=O)=O)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020362/BDB020362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020362/BDB020362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020362/BDB020362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020362/BDB020362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020362/BDB020362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476472 IC50 10 nM Very high DOI: 10.7270/Q2JD50W8 1