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BDBM33475

E3L001785
Internal ID: BDB001785
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001785/BDB001785.sdf
Basic Properties
Compound ID
E3L001785
Internal ID
BDB001785
Molecular formula
C18H14N2O3
Molecular weight
306.321000
Exact mass
306.100442
XLogP
4.0175
TPSA
64.6900
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
VXKKMMKQCRPJRL-XDHOZWIPSA-N
SMILES
CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1
Aliases
BDBM33475 (preferred) BDBM33475 (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:BDBM33475 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33475 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001785/BDB001785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001785/BDB001785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001785/BDB001785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001785/BDB001785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001785/BDB001785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33475 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33475 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1