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BDBM50635643

E3L064536
Internal ID: BDB064536
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB064536/BDB064536.sdf
Basic Properties
Compound ID
E3L064536
Internal ID
BDB064536
Molecular formula
C23H23N5O2
Molecular weight
401.470000
Exact mass
401.185175
XLogP
3.5048
TPSA
86.7000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 7
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
XHRJDUDXRVEJDI-UHFFFAOYSA-N
SMILES
Nc1nccc2c(NCC34COC(COc5ccn6ccnc6c5)(C3)C4)cccc12
Aliases
BDBM50635643 (preferred) 5-N-[[1-(imidazo[1,2-a]pyridin-7-yloxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]methyl]isoquinoline-1,5-diamine (source_name) BDBM50635643 (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:BDBM50635643 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50635643 Open - 10.7270/Q27M0DJ4 PMID: 38913497
PubChem CID164902469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nccc2c(NCC34COC(COc5ccn6ccnc6c5)(C3)C4)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064536/BDB064536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064536/BDB064536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064536/BDB064536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064536/BDB064536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064536/BDB064536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50635643 IC50 100 nM High DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1