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US20240059691, Example 1176

E3L032258
Internal ID: BDB032258
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB032258/BDB032258.sdf
Basic Properties
Compound ID
E3L032258
Internal ID
BDB032258
Molecular formula
C22H26ClN5O
Molecular weight
411.937000
Exact mass
411.182588
XLogP
4.0747
TPSA
87.3000
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
MXLBORNZGRKMKV-HNNXBMFYSA-N
SMILES
CC(C)(O)[C@H]1CCN(c2ccc(CNc3ccc4c(N)ncc(Cl)c4c3)cn2)C1
Aliases
BDBM652486 (preferred) US20240059691, Example 1176 (source_name) BDBM652486 (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:BDBM652486 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM652486 Open - 10.7270/Q2NG4VVD
PubChem CID171362676 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)[C@H]1CCN(c2ccc(CNc3ccc4c(N)ncc(Cl)c4c3)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032258/BDB032258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032258/BDB032258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032258/BDB032258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032258/BDB032258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032258/BDB032258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM652486 IC50 6500 nM Low DOI: 10.7270/Q2NG4VVD 1