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N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide

E3L001609
Internal ID: BDB001609
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001609/BDB001609.sdf
Basic Properties
Compound ID
E3L001609
Internal ID
BDB001609
Molecular formula
C17H16N4O2
Molecular weight
308.341000
Exact mass
308.127326
XLogP
2.8584
TPSA
76.8800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 7104.00000000 nM
2 activity record(s) imported
InChIKey
VUWARVVMIAAMOY-UHFFFAOYSA-N
SMILES
CCCC(=O)Nc1ccc(C(=O)n2nnc3ccccc32)cc1
Aliases
BDBM32672 (preferred) N-[4-(benzotriazole-1-carbonyl)phenyl]butanamide (source_name) BDBM32672 (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:BDBM32672 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32672 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID2201551 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(=O)Nc1ccc(C(=O)n2nnc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001609/BDB001609.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001609/BDB001609.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001609/BDB001609.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001609/BDB001609.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001609/BDB001609.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32672 IC50 7104 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32672 IC50 7104 nM Low DOI: 10.7270/Q21G0JQS 1