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BDBM50543715

E3L060035
Internal ID: BDB060035
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060035/BDB060035.sdf
Basic Properties
Compound ID
E3L060035
Internal ID
BDB060035
Molecular formula
C29H41F2N5O3
Molecular weight
545.675000
Exact mass
545.317747
XLogP
3.7574
TPSA
120.5800
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
QOUOKEVURQGALZ-SSFMOWBYSA-N
SMILES
CC[C@@H](C)[C@@H](NC1CCC(F)(F)CC1)C(=O)N1C[C@](O)(CC)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
Aliases
BDBM50543715 (preferred) (2S,4S)-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2R,3R)-2-[(4,4-difluorocyclohexyl)amino]-3-methylpentanoyl]-4-ethyl-4-hydroxypyrrolidine-2-carboxamide (source_name) BDBM50543715 (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:BDBM50543715 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50543715 Open - 10.1016/j.bmcl.2020.127072 PMID: 32340773
PubChem CID156020275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)[C@@H](NC1CCC(F)(F)CC1)C(=O)N1C[C@](O)(CC)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060035/BDB060035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060035/BDB060035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060035/BDB060035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060035/BDB060035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060035/BDB060035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50543715 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2020.127072
PMID: 32340773 		1