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BDBM45737

E3L002867
Internal ID: BDB002867
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002867/BDB002867.sdf
Basic Properties
Compound ID
E3L002867
Internal ID
BDB002867
Molecular formula
C16H22N2O3
Molecular weight
290.363000
Exact mass
290.163043
XLogP
2.5131
TPSA
79.2900
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WEPDJJVYPSJSOS-UHFFFAOYSA-N
SMILES
O=C(O)CC1(CC(=O)NCc2ccncc2)CCCCC1
Aliases
BDBM45737 (preferred) 2-(1-{2-Oxo-2-[(4-pyridinylmethyl)amino]ethyl}cyclohexyl)acetic acid (source_name) BDBM45737 (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:BDBM45737 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45737 Open - 10.7270/Q21G0JQS
PubChem CID2738272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC1(CC(=O)NCc2ccncc2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002867/BDB002867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002867/BDB002867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002867/BDB002867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002867/BDB002867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002867/BDB002867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45737 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1