< Back to small molecule database

US20240059691, Example 4281

E3L032438
Internal ID: BDB032438
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032438/BDB032438.sdf
Basic Properties
Compound ID
E3L032438
Internal ID
BDB032438
Molecular formula
C23H26F3N5O
Molecular weight
445.489000
Exact mass
445.208945
XLogP
4.5635
TPSA
76.3000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
ZKYUOZOXYNXLAA-UHFFFAOYSA-N
SMILES
CN1CCC(COc2cc(CNc3cccc4c(N)nccc34)cc(C(F)(F)F)n2)CC1
Aliases
BDBM652667 (preferred) US20240059691, Example 4281 (source_name) BDBM652667 (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:BDBM652667 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652667 Open - 10.7270/Q2NG4VVD
PubChem CID171362799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(COc2cc(CNc3cccc4c(N)nccc34)cc(C(F)(F)F)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032438/BDB032438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032438/BDB032438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032438/BDB032438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032438/BDB032438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032438/BDB032438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652667 IC50 650 nM Moderate DOI: 10.7270/Q2NG4VVD 1