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US10875851, Example 158

E3L020388
Internal ID: BDB020388
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020388/BDB020388.sdf
Basic Properties
Compound ID
E3L020388
Internal ID
BDB020388
Molecular formula
C35H47N7O3S
Molecular weight
645.874000
Exact mass
645.346109
XLogP
4.3149
TPSA
116.3900
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
QGIGWAAZOLUCDL-TUPFJZFKSA-N
SMILES
CC1(C)N=C(N2CCN(C(=O)[C@H](N)CCCCN3CCCCC3)[C@H](C(=O)NCc3cc4cnccc4s3)C2)OC1c1ccccc1
Aliases
BDBM476502 (preferred) US10875851, Example 158 (source_name) BDBM476502 (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:BDBM476502 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476502 Open - 10.7270/Q2JD50W8
PubChem CID146257410 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)N=C(N2CCN(C(=O)[C@H](N)CCCCN3CCCCC3)[C@H](C(=O)NCc3cc4cnccc4s3)C2)OC1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020388/BDB020388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020388/BDB020388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020388/BDB020388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020388/BDB020388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020388/BDB020388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476502 IC50 54 nM High DOI: 10.7270/Q2JD50W8 1