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BDBM498906

E3L020886
Internal ID: BDB020886
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020886/BDB020886.sdf
Basic Properties
Compound ID
E3L020886
Internal ID
BDB020886
Molecular formula
C34H55N7O3
Molecular weight
609.860000
Exact mass
609.436639
XLogP
2.9841
TPSA
145.8200
HBA / HBD
6 / 5
Rotatable bonds
12
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
VGKPQLMMXCSUQB-FRXPANAUSA-N
SMILES
NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2ccc(CN)cc2)C1
Aliases
BDBM498906 (preferred) N-[(3S,4R)-3-{[4-(amino-methyl)benzyl]carbamoyl}-1-(N~2~-cyclohexyl-D-lysyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (source_name) BDBM498906 (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:BDBM498906 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498906 Open - 10.7270/Q2QF8X0T
PubChem CID154623825 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2ccc(CN)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020886/BDB020886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020886/BDB020886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020886/BDB020886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020886/BDB020886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020886/BDB020886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498906 IC50 19 nM High DOI: 10.7270/Q2QF8X0T 1