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BDBM33015

E3L001704
Internal ID: BDB001704
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001704/BDB001704.sdf
Basic Properties
Compound ID
E3L001704
Internal ID
BDB001704
Molecular formula
C21H25N3O5S
Molecular weight
431.514000
Exact mass
431.151492
XLogP
2.1933
TPSA
96.9700
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KSUFKQATAFTZBP-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1
Aliases
BDBM33015 (preferred) [1-(4-Morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (source_name) BDBM33015 (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:BDBM33015 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33015 Open - 10.7270/Q21G0JQS
PubChem CID4876113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001704/BDB001704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001704/BDB001704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001704/BDB001704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001704/BDB001704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001704/BDB001704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33015 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1