< Back to small molecule database

BDBM45486

E3L002617
Internal ID: BDB002617
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002617/BDB002617.sdf
Basic Properties
Compound ID
E3L002617
Internal ID
BDB002617
Molecular formula
C20H19N3O4
Molecular weight
365.389000
Exact mass
365.137556
XLogP
3.0578
TPSA
96.4700
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IECRTUQVPQROOR-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c1
Aliases
BDBM45486 (preferred) N-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1H-pyrazole-5-carboxamide (source_name) BDBM45486 (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:BDBM45486 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45486 Open - 10.7270/Q21G0JQS
PubChem CID1833503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(O)c(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002617/BDB002617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002617/BDB002617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002617/BDB002617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002617/BDB002617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002617/BDB002617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45486 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1