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BDBM45730

E3L002860
Internal ID: BDB002860
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002860/BDB002860.sdf
Basic Properties
Compound ID
E3L002860
Internal ID
BDB002860
Molecular formula
C12H19N5O3
Molecular weight
281.316000
Exact mass
281.148789
XLogP
-0.8049
TPSA
133.2000
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
20 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RVTVSPNKORDQPQ-VIFPVBQESA-N
SMILES
Cc1[nH]c(=O)[nH]c(=O)c1C=NNC(=O)[C@@H](N)CC(C)C
Aliases
BDBM45730 (preferred) (2S)-2-amino-4-methyl-N-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]pentanamide (source_name) BDBM45730 (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:BDBM45730 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45730 Open - 10.7270/Q21G0JQS
PubChem CID1569623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c(=O)[nH]c(=O)c1C=NNC(=O)[C@@H](N)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002860/BDB002860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002860/BDB002860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002860/BDB002860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002860/BDB002860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002860/BDB002860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45730 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1