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BDBM45485

E3L002616
Internal ID: BDB002616
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002616/BDB002616.sdf
Basic Properties
Compound ID
E3L002616
Internal ID
BDB002616
Molecular formula
C20H21ClN6
Molecular weight
380.883000
Exact mass
380.151622
XLogP
3.7175
TPSA
79.9600
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XVHXOCAAWQSDMK-UHFFFAOYSA-N
SMILES
Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1
Aliases
BDBM45485 (preferred) N-(3-chloro-2-methylphenyl)-6-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1,3,5-triazine-2,4-diamine (source_name) BDBM45485 (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:BDBM45485 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45485 Open - 10.7270/Q21G0JQS
PubChem CID1286476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCc3ccccc3C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002616/BDB002616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002616/BDB002616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002616/BDB002616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002616/BDB002616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002616/BDB002616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45485 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1