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BDBM45395

E3L002526
Internal ID: BDB002526
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002526/BDB002526.sdf
Basic Properties
Compound ID
E3L002526
Internal ID
BDB002526
Molecular formula
C14H16ClN3O
Molecular weight
277.755000
Exact mass
277.098190
XLogP
3.2141
TPSA
46.9200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FHLNURIOAVMSFC-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1
Aliases
BDBM45395 (preferred) (3-chloro-2-methylphenyl)[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]amine (source_name) BDBM45395 (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:BDBM45395 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45395 Open - 10.7270/Q21G0JQS
PubChem CID703700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(C(=O)CNc2cccc(Cl)c2C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002526/BDB002526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002526/BDB002526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002526/BDB002526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002526/BDB002526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002526/BDB002526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45395 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1