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BDBM40362

E3L002029
Internal ID: BDB002029
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002029/BDB002029.sdf
Basic Properties
Compound ID
E3L002029
Internal ID
BDB002029
Molecular formula
C27H33N5O3
Molecular weight
475.593000
Exact mass
475.258340
XLogP
3.9694
TPSA
86.8000
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PTRLANIIQYVQQC-UHFFFAOYSA-N
SMILES
COc1ccc(C)cc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
Aliases
BDBM40362 (preferred) N-(2-methoxy-5-methylphenyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]succinamide (source_name) BDBM40362 (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:BDBM40362 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40362 Open - 10.7270/Q2BC3WZZ
PubChem CID3239574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002029/BDB002029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002029/BDB002029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002029/BDB002029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002029/BDB002029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002029/BDB002029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40362 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1