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US10875851, Example 55

E3L020290
Internal ID: BDB020290
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020290/BDB020290.sdf
Basic Properties
Compound ID
E3L020290
Internal ID
BDB020290
Molecular formula
C33H46ClN5O4S
Molecular weight
644.282000
Exact mass
643.295904
XLogP
5.4495
TPSA
117.0000
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
QBZTWBQTTVYZTD-IZLXSDGUSA-N
SMILES
NCc1cccc(OC(=O)N2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c1Cl
Aliases
BDBM476399 (preferred) US10875851, Example 55 (source_name) BDBM476399 (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:BDBM476399 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476399 Open - 10.7270/Q2JD50W8
PubChem CID146263650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1cccc(OC(=O)N2CCN(C(=O)[C@@H](CC3CCCCC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020290/BDB020290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020290/BDB020290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020290/BDB020290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020290/BDB020290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020290/BDB020290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476399 IC50 1.1 nM Very high DOI: 10.7270/Q2JD50W8 1