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US20240059691, Example 4309

E3L032460
Internal ID: BDB032460
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032460/BDB032460.sdf
Basic Properties
Compound ID
E3L032460
Internal ID
BDB032460
Molecular formula
C24H25ClN6O
Molecular weight
448.958000
Exact mass
448.177837
XLogP
4.6238
TPSA
90.8800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
CSNSELBEUILYAV-UHFFFAOYSA-N
SMILES
Cc1cn2c(n1)CC(COc1cc(CNc3ccc4c(N)ncc(Cl)c4c3)ccn1)CC2
Aliases
BDBM652690 (preferred) US20240059691, Example 4309 (source_name) BDBM652690 (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:BDBM652690 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652690 Open - 10.7270/Q2NG4VVD
PubChem CID171362811 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn2c(n1)CC(COc1cc(CNc3ccc4c(N)ncc(Cl)c4c3)ccn1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032460/BDB032460.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032460/BDB032460.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032460/BDB032460.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032460/BDB032460.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032460/BDB032460.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652690 IC50 200 nM Moderate DOI: 10.7270/Q2NG4VVD 1