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BDBM45637

E3L002767
Internal ID: BDB002767
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002767/BDB002767.sdf
Basic Properties
Compound ID
E3L002767
Internal ID
BDB002767
Molecular formula
C28H37N3O5S
Molecular weight
527.687000
Exact mass
527.245392
XLogP
3.4282
TPSA
88.1800
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KGOLMXAQOJWMBK-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)cc1
Aliases
BDBM45637 (preferred) Methyl 4-[2-(cyclohexylamino)-1-[2-morpholin-4-ylethyl-(2-thiophen-2-ylacetyl)amino]-2-oxoethyl]benzoate (source_name) BDBM45637 (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:BDBM45637 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45637 Open - 10.7270/Q21G0JQS
PubChem CID3191170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(C(C(=O)NC2CCCCC2)N(CCN2CCOCC2)C(=O)Cc2cccs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002767/BDB002767.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002767/BDB002767.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002767/BDB002767.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002767/BDB002767.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002767/BDB002767.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45637 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1