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BDBM45685

E3L002815
Internal ID: BDB002815
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002815/BDB002815.sdf
Basic Properties
Compound ID
E3L002815
Internal ID
BDB002815
Molecular formula
C21H17NO4
Molecular weight
347.370000
Exact mass
347.115758
XLogP
2.3533
TPSA
74.6800
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 6
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LVWFLTFTSGBKPM-VVXOGMOBSA-N
SMILES
O=C(O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
Aliases
BDBM45685 (preferred) 3-[(19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]propanoic acid (source_name) BDBM45685 (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:BDBM45685 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45685 Open - 10.7270/Q21G0JQS
PubChem CID16411115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCN1C(=O)C2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002815/BDB002815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002815/BDB002815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002815/BDB002815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002815/BDB002815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002815/BDB002815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45685 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1