< Back to small molecule database

FXIIa-IN-5

E3L064535
Internal ID: BDB064535
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB064535/BDB064535.sdf
Basic Properties
Compound ID
E3L064535
Internal ID
BDB064535
Molecular formula
C26H29N7O
Molecular weight
455.566000
Exact mass
455.243359
XLogP
3.6845
TPSA
93.1700
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
Ki unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
QMKLOIDZBNHGIV-UHFFFAOYSA-N
SMILES
CC(C)N1CCCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
Aliases
BDBM50635642 (preferred) FXIIa-IN-5 (source_name) BDBM50635642 (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:BDBM50635642 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635642 Open - 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID172638513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064535/BDB064535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064535/BDB064535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064535/BDB064535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064535/BDB064535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064535/BDB064535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50635642 Ki 11 nM High DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1