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BDBM45335

E3L002466
Internal ID: BDB002466
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002466/BDB002466.sdf
Basic Properties
Compound ID
E3L002466
Internal ID
BDB002466
Molecular formula
C17H19ClN4O
Molecular weight
330.819000
Exact mass
330.124739
XLogP
3.0171
TPSA
53.9200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KWCXMEVQZVHDRD-UHFFFAOYSA-N
SMILES
O=c1c2[nH]c3cccc(Cl)c3c2ncn1CCN1CCCCC1
Aliases
BDBM45335 (preferred) 9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one (source_name) BDBM45335 (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:BDBM45335 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45335 Open - 10.7270/Q21G0JQS
PubChem CID665501 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c2[nH]c3cccc(Cl)c3c2ncn1CCN1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002466/BDB002466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002466/BDB002466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002466/BDB002466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002466/BDB002466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002466/BDB002466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45335 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1