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BDBM32804

E3L001651
Internal ID: BDB001651
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001651/BDB001651.sdf
Basic Properties
Compound ID
E3L001651
Internal ID
BDB001651
Molecular formula
C27H44N10O6
Molecular weight
604.713000
Exact mass
604.344529
XLogP
-1.7182
TPSA
282.5000
HBA / HBD
7 / 9
Rotatable bonds
19
Heavy atoms / rings
43 / 1
Activity summary
IC50 unknown 5866.00000000 nM
1 activity record(s) imported
InChIKey
SDNYTAYICBFYFH-MAHYXTOZSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C=O)CCCN=C(N)N
Aliases
BDBM32804 (preferred) BDBM32804 (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:BDBM32804 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32804 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C=O)CCCN=C(N)N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001651/BDB001651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001651/BDB001651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001651/BDB001651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001651/BDB001651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001651/BDB001651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32804 IC50 5866 nM Low DOI: 10.7270/Q21G0JQS 1