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BDBM50210127

E3L048572
Internal ID: BDB048572
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB048572/BDB048572.sdf
Basic Properties
Compound ID
E3L048572
Internal ID
BDB048572
Molecular formula
C29H33N7O3
Molecular weight
527.629000
Exact mass
527.264488
XLogP
3.8895
TPSA
122.1100
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 200000.00000000 nM
1 activity record(s) imported
InChIKey
ZVYLYYBRLJOHMS-DUXPYHPUSA-N
SMILES
Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C/CCO2
Aliases
BDBM50210127 (preferred) BDBM50210127 (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:BDBM50210127 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50210127 Open - 10.1021/acsmedchemlett.6b00384 PMID: 28197309
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C/CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048572/BDB048572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048572/BDB048572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048572/BDB048572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048572/BDB048572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048572/BDB048572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50210127 IC50 >200000 nM Low DOI: 10.1021/acsmedchemlett.6b00384
PMID: 28197309 		1