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US10875851, Example 52

E3L020287
Internal ID: BDB020287
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020287/BDB020287.sdf
Basic Properties
Compound ID
E3L020287
Internal ID
BDB020287
Molecular formula
C32H41ClF3N5O4S
Molecular weight
684.225000
Exact mass
683.251988
XLogP
5.2947
TPSA
94.2200
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
BOYFTCTXJJZBFV-XTEPFMGCSA-N
SMILES
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@H](NC1CCCCC1)C1CCN(CC(F)(F)F)CC1
Aliases
BDBM476396 (preferred) US10875851, Example 52 (source_name) BDBM476396 (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:BDBM476396 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476396 Open - 10.7270/Q2JD50W8
PubChem CID146263674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@H](NC1CCCCC1)C1CCN(CC(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020287/BDB020287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020287/BDB020287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020287/BDB020287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020287/BDB020287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020287/BDB020287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476396 IC50 23 nM High DOI: 10.7270/Q2JD50W8 1