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US10875851, Example 30

E3L020266
Internal ID: BDB020266
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020266/BDB020266.sdf
Basic Properties
Compound ID
E3L020266
Internal ID
BDB020266
Molecular formula
C35H45N5O4S
Molecular weight
631.843000
Exact mass
631.319226
XLogP
5.8856
TPSA
103.8700
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 5.80000000 nM
1 activity record(s) imported
InChIKey
ZARVTUSRZWPEMS-IHLOFXLRSA-N
SMILES
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2cccc3cccnc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1
Aliases
BDBM476374 (preferred) US10875851, Example 30 (source_name) BDBM476374 (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:BDBM476374 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476374 Open - 10.7270/Q2JD50W8
PubChem CID146263707 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)Oc2cccc3cccnc23)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020266/BDB020266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020266/BDB020266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020266/BDB020266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020266/BDB020266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020266/BDB020266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476374 IC50 5.8 nM Very high DOI: 10.7270/Q2JD50W8 1