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US10875851, Example 26

E3L020262
Internal ID: BDB020262
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020262/BDB020262.sdf
Basic Properties
Compound ID
E3L020262
Internal ID
BDB020262
Molecular formula
C39H51N5O4
Molecular weight
653.868000
Exact mass
653.394105
XLogP
5.8878
TPSA
117.0000
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 8.40000000 nM
1 activity record(s) imported
InChIKey
WNQRDRNRVJMRQF-GPOMZPHUSA-N
SMILES
NCc1ccc(CNC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1
Aliases
BDBM476370 (preferred) US10875851, Example 26 (source_name) BDBM476370 (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:BDBM476370 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476370 Open - 10.7270/Q2JD50W8
PubChem CID146263661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccc(CNC(=O)[C@@H]2CN(C(=O)Oc3cccc4ccccc34)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020262/BDB020262.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020262/BDB020262.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020262/BDB020262.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020262/BDB020262.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020262/BDB020262.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476370 IC50 8.4 nM Very high DOI: 10.7270/Q2JD50W8 1