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US10875851, Example 88

E3L020323
Internal ID: BDB020323
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020323/BDB020323.sdf
Basic Properties
Compound ID
E3L020323
Internal ID
BDB020323
Molecular formula
C44H59ClN6O4S
Molecular weight
803.514000
Exact mass
802.400703
XLogP
7.1788
TPSA
97.4600
HBA / HBD
8 / 2
Rotatable bonds
14
Heavy atoms / rings
56 / 7
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
QLVDDJJLIQHIJS-LGXNAILHSA-N
SMILES
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@@H](CCCCN1CCCCC1)NC1CCC2(CC1)CCN(Cc1ccccc1)C2
Aliases
BDBM476432 (preferred) US10875851, Example 88 (source_name) BDBM476432 (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:BDBM476432 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476432 Open - 10.7270/Q2JD50W8
PubChem CID146263678 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](CCCCN1CCCCC1)NC1CCC2(CC1)CCN(Cc1ccccc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020323/BDB020323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020323/BDB020323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020323/BDB020323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020323/BDB020323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020323/BDB020323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476432 IC50 0.9 nM Very high DOI: 10.7270/Q2JD50W8 1