< Back to small molecule database

US10875851, Example 41

E3L020277
Internal ID: BDB020277
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020277/BDB020277.sdf
Basic Properties
Compound ID
E3L020277
Internal ID
BDB020277
Molecular formula
C32H42ClN5O5S
Molecular weight
644.238000
Exact mass
643.259518
XLogP
4.2789
TPSA
111.2900
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
KOYFVDKQMOBCKS-LMSSTIIKSA-N
SMILES
CC(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1
Aliases
BDBM476385 (preferred) US10875851, Example 41 (source_name) BDBM476385 (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:BDBM476385 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476385 Open - 10.7270/Q2JD50W8
PubChem CID146263870 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC([C@@H](NC2CCCCC2)C(=O)N2CCN(C(=O)Oc3ccccc3Cl)C[C@H]2C(=O)NCc2cccs2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020277/BDB020277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020277/BDB020277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020277/BDB020277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020277/BDB020277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020277/BDB020277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476385 IC50 20 nM High DOI: 10.7270/Q2JD50W8 1