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BDBM32963

E3L001689
Internal ID: BDB001689
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001689/BDB001689.sdf
Basic Properties
Compound ID
E3L001689
Internal ID
BDB001689
Molecular formula
C22H24N4O5S
Molecular weight
456.524000
Exact mass
456.146741
XLogP
1.8932
TPSA
121.3400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XCXPNLPYOJCKNH-UHFFFAOYSA-N
SMILES
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
Aliases
BDBM32963 (preferred) N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (source_name) BDBM32963 (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:BDBM32963 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32963 Open - 10.7270/Q21G0JQS
PubChem CID4836011 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001689/BDB001689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001689/BDB001689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001689/BDB001689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001689/BDB001689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001689/BDB001689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32963 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1