< Back to small molecule database

BDBM498904

E3L020884
Internal ID: BDB020884
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020884/BDB020884.sdf
Basic Properties
Compound ID
E3L020884
Internal ID
BDB020884
Molecular formula
C34H52N6O3
Molecular weight
592.829000
Exact mass
592.410090
XLogP
3.6552
TPSA
119.8000
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
JBOFOKYBEJQHDU-FRXPANAUSA-N
SMILES
NCc1ccc(CNC(=O)[C@H]2CN(C(=O)[C@@H](CC3CC3)NC3CCCCC3)CC[C@H]2NC(=O)N2CCC3(CC2)CC3)cc1
Aliases
BDBM498904 (preferred) N-[(3S,4R)-3-{[4-(amino-methyl)benzyl]carbamoyl}-1-(N-cyclohexyl-3-cyclopropyl-D-alanyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (source_name) BDBM498904 (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:BDBM498904 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498904 Open - 10.7270/Q2QF8X0T
PubChem CID154623826 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccc(CNC(=O)[C@H]2CN(C(=O)[C@@H](CC3CC3)NC3CCCCC3)CC[C@H]2NC(=O)N2CCC3(CC2)CC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020884/BDB020884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020884/BDB020884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020884/BDB020884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020884/BDB020884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020884/BDB020884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498904 IC50 42 nM High DOI: 10.7270/Q2QF8X0T 1