< Back to small molecule database

US10875851, Example 139

E3L020372
Internal ID: BDB020372
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020372/BDB020372.sdf
Basic Properties
Compound ID
E3L020372
Internal ID
BDB020372
Molecular formula
C33H47ClN6O3
Molecular weight
611.231000
Exact mass
610.339817
XLogP
4.0372
TPSA
80.7200
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
HVJRYKZVMBNLCP-PEIRWHMSSA-N
SMILES
CN(C)CCCC[C@H](C(=O)N1CCN(C2=NC(C)(C)C(c3ccccc3)O2)C[C@H]1C(=O)NCc1cccc(Cl)c1)N(C)C
Aliases
BDBM476483 (preferred) US10875851, Example 139 (source_name) BDBM476483 (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:BDBM476483 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476483 Open - 10.7270/Q2JD50W8
PubChem CID146257429 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)NCc1cccc(Cl)c1)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020372/BDB020372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020372/BDB020372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020372/BDB020372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020372/BDB020372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020372/BDB020372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476483 IC50 52 nM High DOI: 10.7270/Q2JD50W8 1