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3-Chloro-4-morpholin-4-yl-1-phenyl-pyrrole-2,5-dione

E3L001756
Internal ID: BDB001756
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001756/BDB001756.sdf
Basic Properties
Compound ID
E3L001756
Internal ID
BDB001756
Molecular formula
C14H13ClN2O3
Molecular weight
292.722000
Exact mass
292.061470
XLogP
1.3424
TPSA
49.8500
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
VQEIJJHEAFTVHY-UHFFFAOYSA-N
SMILES
O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1
Aliases
BDBM33446 (preferred) 3-Chloro-4-morpholin-4-yl-1-phenyl-pyrrole-2,5-dione (source_name) BDBM33446 (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:BDBM33446 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33446 Open - 10.7270/Q2PV6HQB
PubChem CID720237 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001756/BDB001756.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001756/BDB001756.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001756/BDB001756.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001756/BDB001756.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001756/BDB001756.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33446 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1