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BDBM33423

E3L001733
Internal ID: BDB001733
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001733/BDB001733.sdf
Basic Properties
Compound ID
E3L001733
Internal ID
BDB001733
Molecular formula
C22H23N3O2
Molecular weight
361.445000
Exact mass
361.179027
XLogP
3.2945
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JYIYTXKQMWWSHX-UHFFFAOYSA-N
SMILES
O=C(C1CCC1)N(CCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM33423 (preferred) Cyclobutanecarboxylic acid (4-oxo-3,4-dihydro-quinazolin-2-ylmethyl)-phenethyl-amide (source_name) BDBM33423 (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:BDBM33423 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33423 Open - 10.7270/Q2PV6HQB
PubChem CID135417708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1CCC1)N(CCc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001733/BDB001733.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001733/BDB001733.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001733/BDB001733.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001733/BDB001733.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001733/BDB001733.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33423 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1