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BDBM45417

E3L002548
Internal ID: BDB002548
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002548/BDB002548.sdf
Basic Properties
Compound ID
E3L002548
Internal ID
BDB002548
Molecular formula
C26H28N4O2
Molecular weight
428.536000
Exact mass
428.221226
XLogP
3.6895
TPSA
50.4800
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
32 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
LFPXHKWMBLPDQD-UHFFFAOYSA-N
SMILES
Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2C)c1
Aliases
BDBM45417 (preferred) 1,5-Dimethyl-2-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolo[3,2-c]quinolin-4-one (source_name) BDBM45417 (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:BDBM45417 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45417 Open - 10.7270/Q21G0JQS
PubChem CID5309034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(N2CCN(C(=O)c3cc4c(=O)n(C)c5ccccc5c4n3C)CC2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002548/BDB002548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002548/BDB002548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002548/BDB002548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002548/BDB002548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002548/BDB002548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45417 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1