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BDBM37413

E3L001965
Internal ID: BDB001965
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001965/BDB001965.sdf
Basic Properties
Compound ID
E3L001965
Internal ID
BDB001965
Molecular formula
C19H17N3O3
Molecular weight
335.363000
Exact mass
335.126991
XLogP
2.7738
TPSA
77.2500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 3758.00000000 nM
1 activity record(s) imported
InChIKey
IDPPIZVOMYKNMR-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCc1c(C(=O)NCc3cccnc3)noc1-2
Aliases
BDBM37413 (preferred) 7-methoxy-N-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (source_name) BDBM37413 (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:BDBM37413 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM37413 Open - 10.7270/Q2BC3WZZ
PubChem CID3241578 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCc1c(C(=O)NCc3cccnc3)noc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001965/BDB001965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001965/BDB001965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001965/BDB001965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001965/BDB001965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001965/BDB001965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM37413 IC50 3758 nM Low DOI: 10.7270/Q2BC3WZZ 1