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BDBM32860

E3L001672
Internal ID: BDB001672
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001672/BDB001672.sdf
Basic Properties
Compound ID
E3L001672
Internal ID
BDB001672
Molecular formula
C16H11N3O3
Molecular weight
293.282000
Exact mass
293.080041
XLogP
1.6931
TPSA
106.0700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 3615.00000000 nM
1 activity record(s) imported
InChIKey
VPLDARKGWVVURE-FMIVXFBMSA-N
SMILES
N#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O
Aliases
BDBM32860 (preferred) [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate (source_name) BDBM32860 (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:BDBM32860 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32860 Open - 10.7270/Q21G0JQS
PubChem CID2312658 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#C/C(=C\c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001672/BDB001672.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001672/BDB001672.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001672/BDB001672.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001672/BDB001672.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001672/BDB001672.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32860 IC50 3615 nM Low DOI: 10.7270/Q21G0JQS 1