< Back to small molecule database

US10875851, Example 68

E3L020303
Internal ID: BDB020303
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020303/BDB020303.sdf
Basic Properties
Compound ID
E3L020303
Internal ID
BDB020303
Molecular formula
C34H41ClN6O5S2
Molecular weight
713.326000
Exact mass
712.226838
XLogP
5.0293
TPSA
124.1800
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
SVBZRROGTKEKDL-MFMCTBQISA-N
SMILES
O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@H](NC1CCCCC1)C1CCN(C(=O)c2cscn2)CC1
Aliases
BDBM476412 (preferred) US10875851, Example 68 (source_name) BDBM476412 (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:BDBM476412 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476412 Open - 10.7270/Q2JD50W8
PubChem CID146263712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccs1)[C@@H]1CN(C(=O)Oc2ccccc2Cl)CCN1C(=O)[C@H](NC1CCCCC1)C1CCN(C(=O)c2cscn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020303/BDB020303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020303/BDB020303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020303/BDB020303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020303/BDB020303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020303/BDB020303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476412 IC50 16 nM High DOI: 10.7270/Q2JD50W8 1