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BDBM498921

E3L020901
Internal ID: BDB020901
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020901/BDB020901.sdf
Basic Properties
Compound ID
E3L020901
Internal ID
BDB020901
Molecular formula
C34H50FN5O3S
Molecular weight
627.871000
Exact mass
627.361840
XLogP
4.8239
TPSA
84.9900
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
44 / 4
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
JAUJECFQKYOHTH-FAOMPSFFSA-N
SMILES
Cc1ccc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CCCCN(C)C)N(C)C3CCCCC3)C[C@@H]2C(=O)NCc2cccs2)c(F)c1
Aliases
BDBM498921 (preferred) (3S,4R)-1-(N~2~-cyclohexyl-N~2~,N~6~,N~6~-trimethyl-D-lysyl)-4-{[(2-fluoro-4-methyl-phenyl)carbonyl]amino}-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (source_name) BDBM498921 (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:BDBM498921 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498921 Open - 10.7270/Q2QF8X0T
PubChem CID154623833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CCCCN(C)C)N(C)C3CCCCC3)C[C@@H]2C(=O)NCc2cccs2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020901/BDB020901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020901/BDB020901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020901/BDB020901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020901/BDB020901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020901/BDB020901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498921 IC50 38 nM High DOI: 10.7270/Q2QF8X0T 1