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US20240059691, Example 2200

E3L032391
Internal ID: BDB032391
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032391/BDB032391.sdf
Basic Properties
Compound ID
E3L032391
Internal ID
BDB032391
Molecular formula
C24H27FN4O2
Molecular weight
422.504000
Exact mass
422.211804
XLogP
4.0957
TPSA
80.4800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
UNMCKAKYUMTHLQ-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1
Aliases
BDBM652620 (preferred) US20240059691, Example 2200 (source_name) BDBM652620 (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:BDBM652620 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652620 Open - 10.7270/Q2NG4VVD
PubChem CID171362772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032391/BDB032391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032391/BDB032391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032391/BDB032391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032391/BDB032391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032391/BDB032391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652620 IC50 650 nM Moderate DOI: 10.7270/Q2NG4VVD 1