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BDBM498907

E3L020887
Internal ID: BDB020887
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020887/BDB020887.sdf
Basic Properties
Compound ID
E3L020887
Internal ID
BDB020887
Molecular formula
C32H52N6O3S
Molecular weight
600.874000
Exact mass
600.382161
XLogP
3.8953
TPSA
119.8000
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
ZKOVXVYVYTWPFS-UPRLRBBYSA-N
SMILES
Cc1csc(CNC(=O)[C@H]2CN(C(=O)[C@@H](CCCCN)NC3CCCCC3)CC[C@H]2NC(=O)N2CCC3(CC2)CC3)c1
Aliases
BDBM498907 (preferred) N-[(3S,4R)-1-(N~2~-cyclohexyl-D-lysyl)-3-{[(4-methylthiophen-2-yl)methyl]carbamoyl}pi-peridin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (source_name) BDBM498907 (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:BDBM498907 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498907 Open - 10.7270/Q2QF8X0T
PubChem CID154623828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1csc(CNC(=O)[C@H]2CN(C(=O)[C@@H](CCCCN)NC3CCCCC3)CC[C@H]2NC(=O)N2CCC3(CC2)CC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020887/BDB020887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020887/BDB020887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020887/BDB020887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020887/BDB020887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020887/BDB020887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498907 IC50 60 nM High DOI: 10.7270/Q2QF8X0T 1