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BDBM50210072

E3L048568
Internal ID: BDB048568
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB048568/BDB048568.sdf
Basic Properties
Compound ID
E3L048568
Internal ID
BDB048568
Molecular formula
C22H23N7O
Molecular weight
401.474000
Exact mass
401.196408
XLogP
2.3918
TPSA
103.6500
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
WWJLNLGOEPGLIB-UHFFFAOYSA-N
SMILES
Cc1nc(N)ccc1CNC(=O)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1
Aliases
BDBM50210072 (preferred) N-[(6-amino-2-methyl-3-pyridinyl)methyl]-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (source_name) BDBM50210072 (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:BDBM50210072 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50210072 Open - 10.1021/acsmedchemlett.6b00384 PMID: 28197309
PubChem CID134130781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(N)ccc1CNC(=O)c1cnn(Cc2ccc(Cn3cccn3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048568/BDB048568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048568/BDB048568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048568/BDB048568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048568/BDB048568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048568/BDB048568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50210072 IC50 >1000000 nM Low DOI: 10.1021/acsmedchemlett.6b00384
PMID: 28197309 		1