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BDBM108109

E3L004421
Internal ID: BDB004421
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB004421/BDB004421.sdf
Basic Properties
Compound ID
E3L004421
Internal ID
BDB004421
Molecular formula
C37H55N7O5S
Molecular weight
709.958000
Exact mass
709.398539
XLogP
3.0145
TPSA
186.5800
HBA / HBD
7 / 6
Rotatable bonds
17
Heavy atoms / rings
50 / 4
Activity summary
Ki unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
RRYHCECMCWJEIU-JHOUSYSJSA-N
SMILES
CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
Aliases
BDBM108109 (preferred) (2S)-2-[[(2R)-2-(benzylsulfonylamino)-4-[1-(2-methylpropanoyl)piperidin-4-yl]butanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-piperidin-4-ylbutanamide (source_name) BDBM108109 (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:BDBM108109 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM108109 Open - 10.7270/Q25T3J5F
PubChem CID53345970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004421/BDB004421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004421/BDB004421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004421/BDB004421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004421/BDB004421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004421/BDB004421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM108109 Ki 1300 nM Low DOI: 10.7270/Q25T3J5F 2 source records