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US20240059691, Example 4470

E3L032519
Internal ID: BDB032519
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032519/BDB032519.sdf
Basic Properties
Compound ID
E3L032519
Internal ID
BDB032519
Molecular formula
C23H29N5O2
Molecular weight
407.518000
Exact mass
407.232125
XLogP
3.5533
TPSA
85.5300
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
OBRMYBVETQYTBA-UHFFFAOYSA-N
SMILES
COc1ccc(NCc2ccnc(OCC3CCN(C)CC3)c2)c2ccnc(N)c12
Aliases
BDBM652750 (preferred) US20240059691, Example 4470 (source_name) BDBM652750 (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:BDBM652750 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652750 Open - 10.7270/Q2NG4VVD
PubChem CID171362856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NCc2ccnc(OCC3CCN(C)CC3)c2)c2ccnc(N)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032519/BDB032519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032519/BDB032519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032519/BDB032519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032519/BDB032519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032519/BDB032519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652750 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 1