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BDBM48281

E3L002914
Internal ID: BDB002914
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q99728
Structure
/e3_file/ligand_db/generated/BDB002914/BDB002914.sdf
Basic Properties
Compound ID
E3L002914
Internal ID
BDB002914
Molecular formula
C18H21FN4OS
Molecular weight
360.458000
Exact mass
360.142011
XLogP
3.8094
TPSA
50.9100
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 493.00000000 nM
2 activity record(s) imported
InChIKey
DHXSHESWLZVTEU-UHFFFAOYSA-N
SMILES
COCCn1c(C)cc(C2=NN=C(Nc3ccccc3F)SC2)c1C
Aliases
BDBM48281 (preferred) N-(2-fluorophenyl)-5-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-6H-1,3,4-thiadiazin-2-amine (source_name) BDBM48281 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM48281 medium
; target=Protein Mdm4
Q99728 BARD1
BRCA1-associated RING domain protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM48281 medium
; target=BRCA1-associated RING domain protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48281 Open - 10.7270/Q2PG1Q6D; 10.7270/Q2DZ06SS
PubChem CID135476676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1c(C)cc(C2=NN=C(Nc3ccccc3F)SC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002914/BDB002914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002914/BDB002914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002914/BDB002914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002914/BDB002914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002914/BDB002914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BRCA1-associated RING domain protein 1
Q99728
E3 ligase component 		BindingDB:BDBM48281 IC50 493 nM Moderate DOI: 10.7270/Q2DZ06SS 1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM48281 IC50 1330 nM Low DOI: 10.7270/Q2PG1Q6D 1