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BDBM33455

E3L001765
Internal ID: BDB001765
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001765/BDB001765.sdf
Basic Properties
Compound ID
E3L001765
Internal ID
BDB001765
Molecular formula
C28H25N5O3S
Molecular weight
511.607000
Exact mass
511.167811
XLogP
2.6271
TPSA
79.1700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MMGMNUOTXKHGRH-UHFFFAOYSA-N
SMILES
COc1ccc(C=c2sc3n(c2=O)NC2(c4ccccc4)N(C)C(=O)N(C)C2(c2ccccc2)N=3)cc1
Aliases
BDBM33455 (preferred) 3,3a,9,9a-Tetrahydro-6-[(4-methoxyphenyl)methylene]-1,3-dimethyl-3a,9a-diphenylimidazo[4,5-e]thiazolo[3,2-b][1,2,4]triazine-2,7(1H,6H)-dione (source_name) BDBM33455 (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:BDBM33455 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33455 Open - 10.7270/Q2PV6HQB
PubChem CID4518826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C=c2sc3n(c2=O)NC2(c4ccccc4)N(C)C(=O)N(C)C2(c2ccccc2)N=3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001765/BDB001765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001765/BDB001765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001765/BDB001765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001765/BDB001765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001765/BDB001765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33455 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1