< Back to small molecule database

US20240059691, Example 1006

E3L032201
Internal ID: BDB032201
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032201/BDB032201.sdf
Basic Properties
Compound ID
E3L032201
Internal ID
BDB032201
Molecular formula
C23H24N6O
Molecular weight
400.486000
Exact mass
400.201159
XLogP
3.6620
TPSA
90.8800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 200.00000000 nM
3 activity record(s) imported
InChIKey
CKNZDXKTBCVSIY-UHFFFAOYSA-N
SMILES
Nc1nccc2cc(NCc3ccc(OCC4CCn5ccnc5C4)nc3)ccc12
Aliases
BDBM652426 (preferred) US20240059691, Example 1006 (source_name) BDBM652426 (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:BDBM652426 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652426 Open - 10.7270/Q2NG4VVD
PubChem CID163390232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2cc(NCc3ccc(OCC4CCn5ccnc5C4)nc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032201/BDB032201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032201/BDB032201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032201/BDB032201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032201/BDB032201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032201/BDB032201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652426 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 3 source records