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BDBM32709

E3L001620
Internal ID: BDB001620
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001620/BDB001620.sdf
Basic Properties
Compound ID
E3L001620
Internal ID
BDB001620
Molecular formula
C15H13N5O
Molecular weight
279.303000
Exact mass
279.112010
XLogP
1.9192
TPSA
86.6900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 796.00000000 nM
2 activity record(s) imported
InChIKey
BIEYFOHSWAIQDF-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1
Aliases
BDBM32709 (preferred) 1-(4-methylbenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine (source_name) BDBM32709 (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:BDBM32709 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32709 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID970375 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001620/BDB001620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001620/BDB001620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001620/BDB001620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001620/BDB001620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001620/BDB001620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32709 IC50 796 nM Moderate DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32709 IC50 796 nM Moderate DOI: 10.7270/Q21G0JQS 1