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BDBM45683

E3L002813
Internal ID: BDB002813
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002813/BDB002813.sdf
Basic Properties
Compound ID
E3L002813
Internal ID
BDB002813
Molecular formula
C23H24N4O4
Molecular weight
420.469000
Exact mass
420.179755
XLogP
2.5400
TPSA
114.1800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
HCALKPNAORYWSW-LAGYLCCXSA-N
SMILES
O=C(N[C@H](C(=O)O)c1ccccc1)C1CCC(Cn2nnc3ccccc3c2=O)CC1
Aliases
BDBM45683 (preferred) (2S)-2-[[4-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclohexanecarbonyl]amino]-2-phenylacetic acid (source_name) BDBM45683 (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:BDBM45683 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45683 Open - 10.7270/Q21G0JQS
PubChem CID8027721 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@H](C(=O)O)c1ccccc1)C1CCC(Cn2nnc3ccccc3c2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002813/BDB002813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002813/BDB002813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002813/BDB002813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002813/BDB002813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002813/BDB002813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45683 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1