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BDBM50060046

E3L045113
Internal ID: BDB045113
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB045113/BDB045113.sdf
Basic Properties
Compound ID
E3L045113
Internal ID
BDB045113
Molecular formula
C26H39N5O6S2
Molecular weight
581.761000
Exact mass
581.234176
XLogP
0.6905
TPSA
170.8000
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
JNPJLUMJGJWVKP-QLSBTUPBSA-N
SMILES
CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2
Aliases
BDBM50060046 (preferred) 3-[(R)-2-[2-(7,7-Dimethyl-2-oxo-bicyclo[2.2.1]hept-1-yl)-ethanesulfonylamino]-3-(4-methanesulfonyl-piperazin-1-yl)-3-oxo-propyl]-benzamidine (source_name) BDBM50060046 (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:BDBM50060046 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060046 Open - 10.1021/jm960668h PMID: 9301673
PubChem CID44335601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C2CCC1(CCS(=O)(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045113/BDB045113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045113/BDB045113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045113/BDB045113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045113/BDB045113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045113/BDB045113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50060046 Ki 55000 nM Low DOI: 10.1021/jm960668h
PMID: 9301673 		1