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BDBM45583

E3L002713
Internal ID: BDB002713
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002713/BDB002713.sdf
Basic Properties
Compound ID
E3L002713
Internal ID
BDB002713
Molecular formula
C29H26N6O2S
Molecular weight
522.634000
Exact mass
522.183795
XLogP
5.1030
TPSA
101.2700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FCFIMGYJKSFKSJ-UHFFFAOYSA-N
SMILES
Cc1ccc(Cn2cc(C=NNC(=O)Cc3nnc(NC(=O)c4ccc(C)cc4)s3)c3ccccc32)cc1
Aliases
BDBM45583 (preferred) 4-methyl-N-[5-[2-[2-[[1-[(4-methylphenyl)methyl]-3-indolyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide (source_name) BDBM45583 (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:BDBM45583 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45583 Open - 10.7270/Q21G0JQS
PubChem CID1617457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cn2cc(C=NNC(=O)Cc3nnc(NC(=O)c4ccc(C)cc4)s3)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002713/BDB002713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002713/BDB002713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002713/BDB002713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002713/BDB002713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002713/BDB002713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45583 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1