< Back to small molecule database

BDBM40357

E3L002024
Internal ID: BDB002024
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002024/BDB002024.sdf
Basic Properties
Compound ID
E3L002024
Internal ID
BDB002024
Molecular formula
C19H24N2O3
Molecular weight
328.412000
Exact mass
328.178693
XLogP
1.8002
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GOAMFDINFKIMQQ-UHFFFAOYSA-N
SMILES
O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCC1=CCCCC1
Aliases
BDBM40357 (preferred) N-(2-cyclohex-1-en-1-ylethyl)-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetamide (source_name) BDBM40357 (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:BDBM40357 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40357 Open - 10.7270/Q2BC3WZZ
PubChem CID3237540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCCC1=CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002024/BDB002024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002024/BDB002024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002024/BDB002024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002024/BDB002024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002024/BDB002024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40357 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1