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BDBM33006

E3L001700
Internal ID: BDB001700
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001700/BDB001700.sdf
Basic Properties
Compound ID
E3L001700
Internal ID
BDB001700
Molecular formula
C19H23N5O
Molecular weight
337.427000
Exact mass
337.190260
XLogP
3.6349
TPSA
64.8600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QRHWBNDQGIHIGO-UHFFFAOYSA-N
SMILES
COc1cccc(NC(C)(C)c2nnnn2-c2c(C)cccc2C)c1
Aliases
BDBM33006 (preferred) N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-3-methoxyaniline (source_name) BDBM33006 (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:BDBM33006 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33006 Open - 10.7270/Q21G0JQS
PubChem CID596368 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(NC(C)(C)c2nnnn2-c2c(C)cccc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001700/BDB001700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001700/BDB001700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001700/BDB001700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001700/BDB001700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001700/BDB001700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33006 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1