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BDBM45655

E3L002785
Internal ID: BDB002785
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002785/BDB002785.sdf
Basic Properties
Compound ID
E3L002785
Internal ID
BDB002785
Molecular formula
C28H39N3O6S
Molecular weight
545.702000
Exact mass
545.255957
XLogP
3.1415
TPSA
97.4100
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OFDIYFROUNQZTR-UHFFFAOYSA-N
SMILES
COc1ccc(CN2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)CC2)c(OC)c1OC
Aliases
BDBM45655 (preferred) N-[(4-{[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]carbonyl}cyclohexyl)methyl]benzenesulfonamide (source_name) BDBM45655 (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:BDBM45655 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45655 Open - 10.7270/Q21G0JQS
PubChem CID16195571 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN2CCN(C(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)CC2)c(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002785/BDB002785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002785/BDB002785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002785/BDB002785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002785/BDB002785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002785/BDB002785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45655 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1