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US10875851, Example 147

E3L020378
Internal ID: BDB020378
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020378/BDB020378.sdf
Basic Properties
Compound ID
E3L020378
Internal ID
BDB020378
Molecular formula
C34H47N7O3S
Molecular weight
633.863000
Exact mass
633.346109
XLogP
3.9935
TPSA
93.6100
HBA / HBD
9 / 1
Rotatable bonds
11
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
UKNOTOYGBXTHEK-FBMPGHKGSA-N
SMILES
CN(C)CCCC[C@H](C(=O)N1CCN(C2=NC(C)(C)C(c3ccccc3)O2)C[C@H]1C(=O)NCc1cc2cnccc2s1)N(C)C
Aliases
BDBM476491 (preferred) US10875851, Example 147 (source_name) BDBM476491 (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:BDBM476491 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476491 Open - 10.7270/Q2JD50W8
PubChem CID146257428 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCC[C@H](C(=O)N1CCN(C2=NC(C)(C)C(c3ccccc3)O2)C[C@H]1C(=O)NCc1cc2cnccc2s1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020378/BDB020378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020378/BDB020378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020378/BDB020378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020378/BDB020378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020378/BDB020378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476491 IC50 44 nM High DOI: 10.7270/Q2JD50W8 1