< Back to small molecule database

US20240059691, Example 1319

E3L032349
Internal ID: BDB032349
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032349/BDB032349.sdf
Basic Properties
Compound ID
E3L032349
Internal ID
BDB032349
Molecular formula
C24H25F3N8O
Molecular weight
498.513000
Exact mass
498.210342
XLogP
3.9505
TPSA
107.0100
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
OKKPHMPYRLURBZ-UHFFFAOYSA-N
SMILES
COCC1c2nnc(C(F)(F)F)n2CCN1c1cc(C)c(CNc2cccc3c(N)nccc23)cn1
Aliases
BDBM652578 (preferred) US20240059691, Example 1319 (source_name) BDBM652578 (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:BDBM652578 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652578 Open - 10.7270/Q2NG4VVD
PubChem CID171362748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1c2nnc(C(F)(F)F)n2CCN1c1cc(C)c(CNc2cccc3c(N)nccc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032349/BDB032349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032349/BDB032349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032349/BDB032349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032349/BDB032349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032349/BDB032349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652578 IC50 55 nM High DOI: 10.7270/Q2NG4VVD 1