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US10875851, Example 102

E3L020337
Internal ID: BDB020337
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020337/BDB020337.sdf
Basic Properties
Compound ID
E3L020337
Internal ID
BDB020337
Molecular formula
C34H50ClN5O4S
Molecular weight
660.325000
Exact mass
659.327204
XLogP
5.8055
TPSA
103.0100
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
45 / 4
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
UXGSPHQPLYXCBN-WDYNHAJCSA-N
SMILES
Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNC(C)C)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C
Aliases
BDBM476446 (preferred) US10875851, Example 102 (source_name) BDBM476446 (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:BDBM476446 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476446 Open - 10.7270/Q2JD50W8
PubChem CID146257564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNC(C)C)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c(Cl)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020337/BDB020337.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020337/BDB020337.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020337/BDB020337.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020337/BDB020337.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020337/BDB020337.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476446 IC50 0.7 nM Very high DOI: 10.7270/Q2JD50W8 1