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US20240059691, Example 1036

E3L032228
Internal ID: BDB032228
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032228/BDB032228.sdf
Basic Properties
Compound ID
E3L032228
Internal ID
BDB032228
Molecular formula
C25H30FN5
Molecular weight
419.548000
Exact mass
419.248524
XLogP
4.0942
TPSA
57.4200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
XEJIXVCRPCLTGX-UHFFFAOYSA-N
SMILES
CC(C)N1CC2(CN(Cc3ccc(CNc4cccc5c(N)nccc45)c(F)c3)C2)C1
Aliases
BDBM652456 (preferred) US20240059691, Example 1036 (source_name) BDBM652456 (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:BDBM652456 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652456 Open - 10.7270/Q2NG4VVD
PubChem CID171362652 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CC2(CN(Cc3ccc(CNc4cccc5c(N)nccc45)c(F)c3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032228/BDB032228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032228/BDB032228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032228/BDB032228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032228/BDB032228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032228/BDB032228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652456 IC50 650 nM Moderate DOI: 10.7270/Q2NG4VVD 1