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BDBM50060019

E3L045107
Internal ID: BDB045107
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB045107/BDB045107.sdf
Basic Properties
Compound ID
E3L045107
Internal ID
BDB045107
Molecular formula
C29H41N5O6S2
Molecular weight
619.810000
Exact mass
619.249826
XLogP
1.9929
TPSA
162.9600
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 4
Activity summary
Ki > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
ONUNOWVVELQNRN-XMMPIXPASA-N
SMILES
Cc1c(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
Aliases
BDBM50060019 (preferred) 3-[(R)-3-(4-Methanesulfonyl-piperazin-1-yl)-3-oxo-2-(2,2,5,7,8-pentamethyl-chroman-6-sulfonylamino)-propyl]-benzamidine (source_name) BDBM50060019 (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:BDBM50060019 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060019 Open - 10.1021/jm960668h PMID: 9301673
PubChem CID44335624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C)c(S(=O)(=O)N[C@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045107/BDB045107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045107/BDB045107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045107/BDB045107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045107/BDB045107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045107/BDB045107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50060019 Ki >1000000 nM Low DOI: 10.1021/jm960668h
PMID: 9301673 		1