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BDBM40327

E3L001994
Internal ID: BDB001994
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001994/BDB001994.sdf
Basic Properties
Compound ID
E3L001994
Internal ID
BDB001994
Molecular formula
C23H23N3O3
Molecular weight
389.455000
Exact mass
389.173942
XLogP
3.6793
TPSA
73.2200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FUQIDMBYRBVIOB-UHFFFAOYSA-N
SMILES
COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1
Aliases
BDBM40327 (preferred) N-[2-cyclopropyl-3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-6-yl]cyclopropanecarboxamide (source_name) BDBM40327 (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:BDBM40327 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40327 Open - 10.7270/Q2BC3WZZ
PubChem CID644793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Cn2c(C3CC3)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001994/BDB001994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001994/BDB001994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001994/BDB001994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001994/BDB001994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001994/BDB001994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40327 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1