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US10875851, Example 54

E3L020289
Internal ID: BDB020289
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020289/BDB020289.sdf
Basic Properties
Compound ID
E3L020289
Internal ID
BDB020289
Molecular formula
C40H53ClN6O6S2
Molecular weight
813.487000
Exact mass
812.315653
XLogP
5.2421
TPSA
140.3900
HBA / HBD
9 / 3
Rotatable bonds
15
Heavy atoms / rings
55 / 6
Activity summary
IC50 unknown 8.10000000 nM
1 activity record(s) imported
InChIKey
CRVLXPITCZRCQS-GEMFNABFSA-N
SMILES
CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1
Aliases
BDBM476398 (preferred) US10875851, Example 54 (source_name) BDBM476398 (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:BDBM476398 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476398 Open - 10.7270/Q2JD50W8
PubChem CID146257330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)NCCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020289/BDB020289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020289/BDB020289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020289/BDB020289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020289/BDB020289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020289/BDB020289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476398 IC50 8.1 nM Very high DOI: 10.7270/Q2JD50W8 1