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4-Chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine

E3L002758
Internal ID: BDB002758
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002758/BDB002758.sdf
Basic Properties
Compound ID
E3L002758
Internal ID
BDB002758
Molecular formula
C9H14ClN5
Molecular weight
227.699000
Exact mass
227.093773
XLogP
0.4640
TPSA
58.2800
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YFUZRBRRNUSCQO-UHFFFAOYSA-N
SMILES
CN1CCN(c2ncnc(Cl)c2N)CC1
Aliases
BDBM45628 (preferred) 4-Chloro-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine (source_name) BDBM45628 (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:BDBM45628 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45628 Open - 10.7270/Q21G0JQS
PubChem CID1085197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ncnc(Cl)c2N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002758/BDB002758.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002758/BDB002758.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002758/BDB002758.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002758/BDB002758.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002758/BDB002758.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45628 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1