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US10875851, Example 183

E3L020413
Internal ID: BDB020413
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020413/BDB020413.sdf
Basic Properties
Compound ID
E3L020413
Internal ID
BDB020413
Molecular formula
C40H58N6O3S
Molecular weight
703.010000
Exact mass
702.429111
XLogP
6.1188
TPSA
89.5100
HBA / HBD
8 / 2
Rotatable bonds
10
Heavy atoms / rings
50 / 7
Activity summary
IC50 unknown 2.40000000 nM
1 activity record(s) imported
InChIKey
MZZSMZKJVSVWTK-GTPNLVIDSA-N
SMILES
C[C@@H]1N=C(N2CCN(C(=O)[C@@H](CC3CCN(C4CCCCC4)CC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1
Aliases
BDBM476527 (preferred) US10875851, Example 183 (source_name) BDBM476527 (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:BDBM476527 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476527 Open - 10.7270/Q2JD50W8
PubChem CID146257514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1N=C(N2CCN(C(=O)[C@@H](CC3CCN(C4CCCCC4)CC3)NC3CCCCC3)[C@H](C(=O)NCc3cccs3)C2)O[C@H]1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020413/BDB020413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020413/BDB020413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020413/BDB020413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020413/BDB020413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020413/BDB020413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476527 IC50 2.4 nM Very high DOI: 10.7270/Q2JD50W8 1