< Back to small molecule database

US10875851, Example 96

E3L020331
Internal ID: BDB020331
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020331/BDB020331.sdf
Basic Properties
Compound ID
E3L020331
Internal ID
BDB020331
Molecular formula
C46H65N7O3S
Molecular weight
796.139000
Exact mass
795.486960
XLogP
5.1593
TPSA
91.4700
HBA / HBD
8 / 2
Rotatable bonds
15
Heavy atoms / rings
57 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
WDMVALXQXAIRHT-SSKCCSPVSA-N
SMILES
CN(C)CCCC[C@H](C(=O)N1CCN(C(=O)Cc2cccc3c2CCNC3)C[C@H]1C(=O)NCc1cccs1)N(C)C1CCC2(CC1)CCN(Cc1ccccc1)C2
Aliases
BDBM476440 (preferred) US10875851, Example 96 (source_name) BDBM476440 (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:BDBM476440 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476440 Open - 10.7270/Q2JD50W8
PubChem CID146257574 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(C(=O)Cc2cccc3c2CCNC3)C[C@H]1C(=O)NCc1cccs1)N(C)C1CCC2(CC1)CCN(Cc1ccccc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020331/BDB020331.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020331/BDB020331.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020331/BDB020331.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020331/BDB020331.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020331/BDB020331.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476440 IC50 12 nM High DOI: 10.7270/Q2JD50W8 1