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BDBM498926

E3L020906
Internal ID: BDB020906
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020906/BDB020906.sdf
Basic Properties
Compound ID
E3L020906
Internal ID
BDB020906
Molecular formula
C33H54N6O3S
Molecular weight
614.901000
Exact mass
614.397811
XLogP
4.1898
TPSA
97.0200
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 5.70000000 nM
1 activity record(s) imported
InChIKey
QFXCWSWCSJVCDF-ZGIBFIJWSA-N
SMILES
CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
Aliases
BDBM498926 (preferred) N-{(3S,4R)-1-(N~2~-cyclohexyl-N~6~,N~6~-dimethyl-D-lysyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide (source_name) BDBM498926 (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:BDBM498926 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498926 Open - 10.7270/Q2QF8X0T
PubChem CID154623841 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020906/BDB020906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020906/BDB020906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020906/BDB020906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020906/BDB020906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020906/BDB020906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498926 IC50 5.7 nM Very high DOI: 10.7270/Q2QF8X0T 1