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US10875851, Example 79

E3L020314
Internal ID: BDB020314
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020314/BDB020314.sdf
Basic Properties
Compound ID
E3L020314
Internal ID
BDB020314
Molecular formula
C42H57ClN6O4S
Molecular weight
777.476000
Exact mass
776.385053
XLogP
6.2954
TPSA
97.4600
HBA / HBD
8 / 2
Rotatable bonds
14
Heavy atoms / rings
54 / 6
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
NBAWICVVJHXIQY-BYPMLUJGSA-N
SMILES
CN(C)CCCC[C@H](C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1)N(C)C1CCC2(CC1)CNC(Cc1ccccc1)C2
Aliases
BDBM476423 (preferred) US10875851, Example 79 (source_name) BDBM476423 (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:BDBM476423 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476423 Open - 10.7270/Q2JD50W8
PubChem CID146263792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCC[C@H](C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1)N(C)C1CCC2(CC1)CNC(Cc1ccccc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020314/BDB020314.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020314/BDB020314.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020314/BDB020314.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020314/BDB020314.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020314/BDB020314.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476423 IC50 1.1 nM Very high DOI: 10.7270/Q2JD50W8 1