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(2-Methyl-benzyl)-pyridin-3-ylmethyl-amine

E3L001762
Internal ID: BDB001762
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001762/BDB001762.sdf
Basic Properties
Compound ID
E3L001762
Internal ID
BDB001762
Molecular formula
C14H16N2
Molecular weight
212.296000
Exact mass
212.131349
XLogP
2.6798
TPSA
24.9200
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
OIUSANOAUHEIFK-UHFFFAOYSA-N
SMILES
Cc1ccccc1CNCc1cccnc1
Aliases
BDBM33452 (preferred) (2-Methyl-benzyl)-pyridin-3-ylmethyl-amine (source_name) BDBM33452 (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:BDBM33452 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33452 Open - 10.7270/Q2PV6HQB
PubChem CID846157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1CNCc1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001762/BDB001762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001762/BDB001762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001762/BDB001762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001762/BDB001762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001762/BDB001762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33452 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1