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US10875851, Example 106

E3L020341
Internal ID: BDB020341
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020341/BDB020341.sdf
Basic Properties
Compound ID
E3L020341
Internal ID
BDB020341
Molecular formula
C33H46ClN5O5
Molecular weight
628.214000
Exact mass
627.318747
XLogP
4.4530
TPSA
126.2300
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 6.20000000 nM
1 activity record(s) imported
InChIKey
UCMDOAFSHLDCES-SXOMAYOGSA-N
SMILES
CC[C@@H](NC1CCCCC1)C(=O)N1CCN(C(=O)Oc2ccc(C)c(C)c2Cl)C[C@H]1C(=O)NCc1ccc(CN)c(OC)c1
Aliases
BDBM476450 (preferred) US10875851, Example 106 (source_name) BDBM476450 (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:BDBM476450 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476450 Open - 10.7270/Q2JD50W8
PubChem CID146263716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](NC1CCCCC1)C(=O)N1CCN(C(=O)Oc2ccc(C)c(C)c2Cl)C[C@H]1C(=O)NCc1ccc(CN)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020341/BDB020341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020341/BDB020341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020341/BDB020341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020341/BDB020341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020341/BDB020341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476450 IC50 6.2 nM Very high DOI: 10.7270/Q2JD50W8 1