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BDBM476422

E3L020313
Internal ID: BDB020313
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020313/BDB020313.sdf
Basic Properties
Compound ID
E3L020313
Internal ID
BDB020313
Molecular formula
C41H55ClN6O4S
Molecular weight
763.449000
Exact mass
762.369403
XLogP
6.2545
TPSA
97.4600
HBA / HBD
8 / 2
Rotatable bonds
14
Heavy atoms / rings
53 / 6
Activity summary
IC50 unknown 0.90000000 nM
1 activity record(s) imported
InChIKey
LYZOUUZHYAWKLD-QTLAVVGKSA-N
SMILES
CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1
Aliases
BDBM476422 (preferred) 2-chlorophenyl (3S)-4-[N2-(2-benzyl-2-azaspiro[4.5]dec-8-yl)-N6,N6-dimethyl-D-lysyl]-3-[(thiophen-2-ylmethyl)carbamoyl]piperazine-1-carboxylate (source_name) BDBM476422 (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:BDBM476422 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM476422 Open - 10.7270/Q2JD50W8
PubChem CID146257609 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CCN(C(=O)Oc2ccccc2Cl)C[C@H]1C(=O)NCc1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020313/BDB020313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020313/BDB020313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020313/BDB020313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020313/BDB020313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020313/BDB020313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM476422 IC50 0.9 nM Very high DOI: 10.7270/Q2JD50W8 1