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US10875851, Example 154

E3L020384
Internal ID: BDB020384
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020384/BDB020384.sdf
Basic Properties
Compound ID
E3L020384
Internal ID
BDB020384
Molecular formula
C35H51N7O5
Molecular weight
649.837000
Exact mass
649.395168
XLogP
2.4913
TPSA
133.0400
HBA / HBD
9 / 2
Rotatable bonds
13
Heavy atoms / rings
47 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
HKAFUESXBNGGDS-UNRZKBSHSA-N
SMILES
COc1cc(CNC(=O)[C@@H]2CN(C3=NC(C)(C)[C@H](c4ccccc4)O3)CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C)ccc1C(N)=O
Aliases
BDBM476498 (preferred) US10875851, Example 154 (source_name) BDBM476498 (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:BDBM476498 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476498 Open - 10.7270/Q2JD50W8
PubChem CID146257545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNC(=O)[C@@H]2CN(C3=NC(C)(C)[C@H](c4ccccc4)O3)CCN2C(=O)[C@@H](CCCCN(C)C)N(C)C)ccc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020384/BDB020384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020384/BDB020384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020384/BDB020384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020384/BDB020384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020384/BDB020384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476498 IC50 12 nM High DOI: 10.7270/Q2JD50W8 1