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BDBM32753

E3L001626
Internal ID: BDB001626
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001626/BDB001626.sdf
Basic Properties
Compound ID
E3L001626
Internal ID
BDB001626
Molecular formula
C18H21N3O4
Molecular weight
343.383000
Exact mass
343.153206
XLogP
1.7365
TPSA
108.2900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FNDKZAFZEOXKPT-UHFFFAOYSA-N
SMILES
N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1
Aliases
BDBM32753 (preferred) 2-[[Cyclohexyl(oxo)methyl]amino]acetic acid [2-(4-cyanoanilino)-2-oxoethyl] ester (source_name) BDBM32753 (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:BDBM32753 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32753 Open - 10.7270/Q2PV6HQB
PubChem CID2100448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001626/BDB001626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001626/BDB001626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001626/BDB001626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001626/BDB001626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001626/BDB001626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32753 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1