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BDBM33459

E3L001769
Internal ID: BDB001769
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001769/BDB001769.sdf
Basic Properties
Compound ID
E3L001769
Internal ID
BDB001769
Molecular formula
C22H21N5O2
Molecular weight
387.443000
Exact mass
387.169525
XLogP
4.8340
TPSA
98.8500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1020.00000000 nM
1 activity record(s) imported
InChIKey
WLPODNUCECUFHZ-UHFFFAOYSA-N
SMILES
Cc1ccc2nc(C(C#N)=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)[nH]c2c1
Aliases
BDBM33459 (preferred) 2-(6-methyl-1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile (source_name) BDBM33459 (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:BDBM33459 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33459 Open - 10.7270/Q2PV6HQB
PubChem CID2849741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2nc(C(C#N)=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001769/BDB001769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001769/BDB001769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001769/BDB001769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001769/BDB001769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001769/BDB001769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33459 IC50 1020 nM Low DOI: 10.7270/Q2PV6HQB 1