< Back to small molecule database

US20240059691, Example 4283

E3L032440
Internal ID: BDB032440
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032440/BDB032440.sdf
Basic Properties
Compound ID
E3L032440
Internal ID
BDB032440
Molecular formula
C21H22N6O
Molecular weight
374.448000
Exact mass
374.185509
XLogP
3.1791
TPSA
90.8800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
QBUFVHZXADLMLN-UHFFFAOYSA-N
SMILES
Cn1ccnc1CCOc1cc(CNc2ccc3c(N)nccc3c2)ccn1
Aliases
BDBM652669 (preferred) US20240059691, Example 4283 (source_name) BDBM652669 (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:BDBM652669 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652669 Open - 10.7270/Q2NG4VVD
PubChem CID170928370 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccnc1CCOc1cc(CNc2ccc3c(N)nccc3c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032440/BDB032440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032440/BDB032440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032440/BDB032440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032440/BDB032440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032440/BDB032440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652669 IC50 2000 nM Low DOI: 10.7270/Q2NG4VVD 1