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US10875851, Example 44

E3L020280
Internal ID: BDB020280
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020280/BDB020280.sdf
Basic Properties
Compound ID
E3L020280
Internal ID
BDB020280
Molecular formula
C40H52ClN5O5
Molecular weight
718.339000
Exact mass
717.365697
XLogP
6.5498
TPSA
126.2300
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
XKJKFCPVESRJBY-NOCHOARKSA-N
SMILES
COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)ccc1CN
Aliases
BDBM476388 (preferred) US10875851, Example 44 (source_name) BDBM476388 (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:BDBM476388 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476388 Open - 10.7270/Q2JD50W8
PubChem CID146263673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)[C@@H]2CN(C(=O)Oc3ccc4ccccc4c3Cl)CCN2C(=O)[C@@H](CC2CCCCC2)NC2CCCCC2)ccc1CN keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020280/BDB020280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020280/BDB020280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020280/BDB020280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020280/BDB020280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020280/BDB020280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476388 IC50 2.7 nM Very high DOI: 10.7270/Q2JD50W8 1