< Back to small molecule database

US20240059691, Example 4440

E3L032494
Internal ID: BDB032494
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032494/BDB032494.sdf
Basic Properties
Compound ID
E3L032494
Internal ID
BDB032494
Molecular formula
C22H22ClN7
Molecular weight
419.920000
Exact mass
419.162521
XLogP
4.6084
TPSA
104.5400
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
NPKRAKGSHBIZEI-UHFFFAOYSA-N
SMILES
Cc1n[nH]c2c1CCC2Nc1cc(CNc2ccc3c(N)ncc(Cl)c3c2)ccn1
Aliases
BDBM652725 (preferred) US20240059691, Example 4440 (source_name) BDBM652725 (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:BDBM652725 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652725 Open - 10.7270/Q2NG4VVD
PubChem CID171362831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c2c1CCC2Nc1cc(CNc2ccc3c(N)ncc(Cl)c3c2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032494/BDB032494.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032494/BDB032494.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032494/BDB032494.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032494/BDB032494.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032494/BDB032494.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652725 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1