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BDBM45745

E3L002875
Internal ID: BDB002875
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002875/BDB002875.sdf
Basic Properties
Compound ID
E3L002875
Internal ID
BDB002875
Molecular formula
C20H24N2O4
Molecular weight
356.422000
Exact mass
356.173607
XLogP
4.3648
TPSA
88.5200
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RGQLCMDSTXSTHF-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cn2)cc1
Aliases
BDBM45745 (preferred) 5-[[6-(4-Tert-butylphenoxy)pyridin-3-yl]amino]-5-oxopentanoic acid (source_name) BDBM45745 (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:BDBM45745 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45745 Open - 10.7270/Q21G0JQS
PubChem CID2814284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002875/BDB002875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002875/BDB002875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002875/BDB002875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002875/BDB002875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002875/BDB002875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45745 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1