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BDBM45522

E3L002653
Internal ID: BDB002653
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002653/BDB002653.sdf
Basic Properties
Compound ID
E3L002653
Internal ID
BDB002653
Molecular formula
C19H18ClF3N2O4
Molecular weight
430.810000
Exact mass
430.090719
XLogP
3.7255
TPSA
77.5200
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CXDSUTPRHKIHHA-UHFFFAOYSA-N
SMILES
CCOC(=O)C(C(=O)NCc1cccc(OC)c1)c1ncc(C(F)(F)F)cc1Cl
Aliases
BDBM45522 (preferred) Ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxybenzyl)amino]-3-oxopropanoate (source_name) BDBM45522 (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:BDBM45522 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45522 Open - 10.7270/Q21G0JQS
PubChem CID3715060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(C(=O)NCc1cccc(OC)c1)c1ncc(C(F)(F)F)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002653/BDB002653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002653/BDB002653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002653/BDB002653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002653/BDB002653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002653/BDB002653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45522 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1