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BDBM33439

E3L001749
Internal ID: BDB001749
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001749/BDB001749.sdf
Basic Properties
Compound ID
E3L001749
Internal ID
BDB001749
Molecular formula
C15H13N5O
Molecular weight
279.303000
Exact mass
279.112010
XLogP
1.8052
TPSA
86.6900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 1512.00000000 nM
3 activity record(s) imported
InChIKey
UQFXNLGTCOBRMQ-UHFFFAOYSA-N
SMILES
Nc1nc(-c2cccnc2)nn1C(=O)Cc1ccccc1
Aliases
BDBM33439 (preferred) 1-(phenylacetyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM33439 (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:BDBM33439 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33439 Open - 10.7270/Q2PV6HQB; 10.7270/Q2BC3WZZ; 10.7270/Q21G0JQS
PubChem CID971620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2cccnc2)nn1C(=O)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001749/BDB001749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001749/BDB001749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001749/BDB001749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001749/BDB001749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001749/BDB001749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33439 IC50 1524 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33439 IC50 1512 nM Low DOI: 10.7270/Q2BC3WZZ 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33439 IC50 1512 nM Low DOI: 10.7270/Q21G0JQS 1