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BDBM33678

E3L001801
Internal ID: BDB001801
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001801/BDB001801.sdf
Basic Properties
Compound ID
E3L001801
Internal ID
BDB001801
Molecular formula
C16H10BrN3O4S
Molecular weight
420.244000
Exact mass
418.957539
XLogP
3.2120
TPSA
107.7800
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 20983.00000000 nM
1 activity record(s) imported
InChIKey
KKFZRIDKMCABNX-UHFFFAOYSA-N
SMILES
NC(=O)C(=NOC(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1
Aliases
BDBM33678 (preferred) BDBM33678 (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:BDBM33678 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33678 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)C(=NOC(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001801/BDB001801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001801/BDB001801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001801/BDB001801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001801/BDB001801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001801/BDB001801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33678 IC50 20983 nM Low DOI: 10.7270/Q21G0JQS 1