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BDBM45309

E3L002440
Internal ID: BDB002440
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002440/BDB002440.sdf
Basic Properties
Compound ID
E3L002440
Internal ID
BDB002440
Molecular formula
C25H34N6O2
Molecular weight
450.587000
Exact mass
450.274324
XLogP
3.8178
TPSA
88.9300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PNVUPSJQVJOYGR-UHFFFAOYSA-N
SMILES
Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)cc12
Aliases
BDBM45309 (preferred) 3-{[(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-5,8-dimethyl-1H-quinolin-2-one (source_name) BDBM45309 (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:BDBM45309 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45309 Open - 10.7270/Q21G0JQS
PubChem CID654209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)CC3CCCO3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002440/BDB002440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002440/BDB002440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002440/BDB002440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002440/BDB002440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002440/BDB002440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45309 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1