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BDBM498903

E3L020883
Internal ID: BDB020883
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020883/BDB020883.sdf
Basic Properties
Compound ID
E3L020883
Internal ID
BDB020883
Molecular formula
C31H50N6O3S
Molecular weight
586.847000
Exact mass
586.366510
XLogP
3.5869
TPSA
119.8000
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
ZCKMEKYKOHTVDW-OYUWMTPXSA-N
SMILES
NCCCC[C@@H](NC1CCCCC1)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
Aliases
BDBM498903 (preferred) N-{(3S,4R)-1-(N~2~-cyclohexyl-D-lysyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxamide (source_name) BDBM498903 (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:BDBM498903 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498903 Open - 10.7270/Q2QF8X0T
PubChem CID134524393 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)NCc2cccs2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020883/BDB020883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020883/BDB020883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020883/BDB020883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020883/BDB020883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020883/BDB020883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498903 IC50 72 nM High DOI: 10.7270/Q2QF8X0T 1