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BDBM33432

E3L001742
Internal ID: BDB001742
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001742/BDB001742.sdf
Basic Properties
Compound ID
E3L001742
Internal ID
BDB001742
Molecular formula
C17H16N4O
Molecular weight
292.342000
Exact mass
292.132411
XLogP
2.7186
TPSA
73.8000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 6256.00000000 nM
2 activity record(s) imported
InChIKey
RLMDHZHCYICOEW-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1
Aliases
BDBM33432 (preferred) 3-(4-methylphenyl)-1-(phenylacetyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM33432 (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:BDBM33432 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33432 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID974955 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(N)n(C(=O)Cc3ccccc3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001742/BDB001742.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001742/BDB001742.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001742/BDB001742.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001742/BDB001742.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001742/BDB001742.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33432 IC50 6256 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33432 IC50 6256 nM Low DOI: 10.7270/Q21G0JQS 1