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BDBM498917

E3L020897
Internal ID: BDB020897
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020897/BDB020897.sdf
Basic Properties
Compound ID
E3L020897
Internal ID
BDB020897
Molecular formula
C36H59N6O3+
Molecular weight
623.907000
Exact mass
623.464316
XLogP
4.2729
TPSA
93.7800
HBA / HBD
4 / 3
Rotatable bonds
12
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
NSNVDMYULRJRPK-DCMFLLSESA-O
SMILES
C[N+](C)(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2ccccc2)C1
Aliases
BDBM498917 (preferred) (5R)-6-[(3S,4R)-4-[(6-azaspiro[2.5]oct-6-ylcarbonyl)amino]-3-(benzylcarbamoyl)pi-peridin-1-yl]-5-(cyclohexylamino)-N,N,N-trimethyl-6-oxohexan-1-aminium (source_name) BDBM498917 (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:BDBM498917 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498917 Open - 10.7270/Q2QF8X0T
PubChem CID154623834 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[N+](C)(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020897/BDB020897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020897/BDB020897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020897/BDB020897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020897/BDB020897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020897/BDB020897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498917 IC50 5 nM Very high DOI: 10.7270/Q2QF8X0T 1