< Back to small molecule database

BDBM33602

E3L001799
Internal ID: BDB001799
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001799/BDB001799.sdf
Basic Properties
Compound ID
E3L001799
Internal ID
BDB001799
Molecular formula
C20H32N4O3S
Molecular weight
408.568000
Exact mass
408.219512
XLogP
2.4443
TPSA
84.3000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GADXWBJJAUFVDI-UHFFFAOYSA-N
SMILES
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1
Aliases
BDBM33602 (preferred) N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide (source_name) BDBM33602 (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:BDBM33602 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33602 Open - 10.7270/Q21G0JQS
PubChem CID5308059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001799/BDB001799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001799/BDB001799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001799/BDB001799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001799/BDB001799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001799/BDB001799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33602 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1