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BDBM45302

E3L002433
Internal ID: BDB002433
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002433/BDB002433.sdf
Basic Properties
Compound ID
E3L002433
Internal ID
BDB002433
Molecular formula
C24H33N7O2
Molecular weight
451.575000
Exact mass
451.269573
XLogP
2.7553
TPSA
92.1700
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RMVAFOBUZYIDQF-UHFFFAOYSA-N
SMILES
CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1
Aliases
BDBM45302 (preferred) 3-[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-methyl-piperazin-1-yl)-methyl]-6-ethoxy-1H-quinolin-2-one (source_name) BDBM45302 (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:BDBM45302 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45302 Open - 10.7270/Q21G0JQS
PubChem CID650600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002433/BDB002433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002433/BDB002433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002433/BDB002433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002433/BDB002433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002433/BDB002433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45302 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1