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BDBM498908

E3L020888
Internal ID: BDB020888
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020888/BDB020888.sdf
Basic Properties
Compound ID
E3L020888
Internal ID
BDB020888
Molecular formula
C33H52N6O3S
Molecular weight
612.885000
Exact mass
612.382161
XLogP
3.8476
TPSA
105.8100
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
JWJVRUOXORSRHO-POZJPKTBSA-N
SMILES
O=C(NCc1cccs1)[C@H]1CN(C(=O)C(CC2CCNCC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2
Aliases
BDBM498908 (preferred) N-{(3S,4R)-1-(N-cyclohexyl-3-piperidin-4-ylalanyl)-3-[(thiophen-2-ylmethyl)carbamoyl]pi-peridin-4-yl}-6-azaspiro[2.5]octane-6-carboxarnide (source_name) BDBM498908 (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:BDBM498908 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498908 Open - 10.7270/Q2QF8X0T
PubChem CID154623853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cccs1)[C@H]1CN(C(=O)C(CC2CCNCC2)NC2CCCCC2)CC[C@H]1NC(=O)N1CCC2(CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020888/BDB020888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020888/BDB020888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020888/BDB020888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020888/BDB020888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020888/BDB020888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498908 IC50 83 nM High DOI: 10.7270/Q2QF8X0T 1