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US20240059691, Example 4294

E3L032448
Internal ID: BDB032448
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032448/BDB032448.sdf
Basic Properties
Compound ID
E3L032448
Internal ID
BDB032448
Molecular formula
C24H30N6
Molecular weight
402.546000
Exact mass
402.253195
XLogP
3.4910
TPSA
70.3100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 25000.00000000 nM
2 activity record(s) imported
InChIKey
GZWDTTNGXUYGCU-WOJBJXKFSA-N
SMILES
CC(C)N1C[C@H]2C[C@@H]1CN2Cc1cc(CNc2cccc3c(N)nccc23)ccn1
Aliases
BDBM652677 (preferred) US20240059691, Example 4294 (source_name) BDBM652677 (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:BDBM652677 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652677 Open - 10.7270/Q2NG4VVD
PubChem CID171362803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1C[C@H]2C[C@@H]1CN2Cc1cc(CNc2cccc3c(N)nccc23)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032448/BDB032448.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032448/BDB032448.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032448/BDB032448.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032448/BDB032448.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032448/BDB032448.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652677 IC50 25000 nM Low DOI: 10.7270/Q2NG4VVD 2 source records