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US10875851, Example 179

E3L020409
Internal ID: BDB020409
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020409/BDB020409.sdf
Basic Properties
Compound ID
E3L020409
Internal ID
BDB020409
Molecular formula
C37H54ClN7O3
Molecular weight
680.338000
Exact mass
679.397666
XLogP
4.4665
TPSA
115.5300
HBA / HBD
8 / 3
Rotatable bonds
13
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
VKXPQMNAPRQLQO-BJHVCKBZSA-N
SMILES
CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C2=N[C@@H](C)[C@H](c3ccccc3)O2)C[C@H]1C(=O)NCc1ccc(CN)c(Cl)c1
Aliases
BDBM476523 (preferred) US10875851, Example 179 (source_name) BDBM476523 (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:BDBM476523 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476523 Open - 10.7270/Q2JD50W8
PubChem CID146257373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N[C@H](CCCCN1CCCCC1)C(=O)N1CCN(C2=N[C@@H](C)[C@H](c3ccccc3)O2)C[C@H]1C(=O)NCc1ccc(CN)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020409/BDB020409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020409/BDB020409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020409/BDB020409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020409/BDB020409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020409/BDB020409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476523 IC50 1.7 nM Very high DOI: 10.7270/Q2JD50W8 1