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BDBM45394

E3L002525
Internal ID: BDB002525
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002525/BDB002525.sdf
Basic Properties
Compound ID
E3L002525
Internal ID
BDB002525
Molecular formula
C25H28N2O3
Molecular weight
404.510000
Exact mass
404.209993
XLogP
5.3526
TPSA
71.6700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WFJKPVCDYXVPPB-UHFFFAOYSA-N
SMILES
CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2C(=O)CC(C)(C)CC2=N1
Aliases
BDBM45394 (preferred) 2,7,7-trimethyl-4-(5-methylfuran-2-yl)-N-(4-methylphenyl)-5-oxidanylidene-1,4,6,8-tetrahydroquinoline-3-carboxamide (source_name) BDBM45394 (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:BDBM45394 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45394 Open - 10.7270/Q21G0JQS
PubChem CID91896657 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2C(=O)CC(C)(C)CC2=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002525/BDB002525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002525/BDB002525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002525/BDB002525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002525/BDB002525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002525/BDB002525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45394 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1