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BDBM32667

E3L001606
Internal ID: BDB001606
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001606/BDB001606.sdf
Basic Properties
Compound ID
E3L001606
Internal ID
BDB001606
Molecular formula
C19H12N2O5
Molecular weight
348.314000
Exact mass
348.074621
XLogP
4.4974
TPSA
90.9700
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 10892.00000000 nM
2 activity record(s) imported
InChIKey
YEUSDDRDTZYOCG-RGVLZGJSSA-N
SMILES
O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccoc1
Aliases
BDBM32667 (preferred) BDBM32667 (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:BDBM32667 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32667 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccoc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001606/BDB001606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001606/BDB001606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001606/BDB001606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001606/BDB001606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001606/BDB001606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32667 IC50 10892 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32667 IC50 10892 nM Low DOI: 10.7270/Q21G0JQS 1