< Back to small molecule database

BDBM45328

E3L002459
Internal ID: BDB002459
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002459/BDB002459.sdf
Basic Properties
Compound ID
E3L002459
Internal ID
BDB002459
Molecular formula
C25H31N3O7
Molecular weight
485.537000
Exact mass
485.216200
XLogP
1.9484
TPSA
118.2400
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
ILENMLMCJPDQJM-UHFFFAOYSA-N
SMILES
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)c1C
Aliases
BDBM45328 (preferred) 4-[(E)-[2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-3-pyrrolidinylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid methyl ester (source_name) BDBM45328 (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:BDBM45328 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45328 Open - 10.7270/Q21G0JQS
PubChem CID91896650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN(C)C)C2c2cccc(OC)c2OC)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002459/BDB002459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002459/BDB002459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002459/BDB002459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002459/BDB002459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002459/BDB002459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45328 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1