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BDBM498895

E3L020876
Internal ID: BDB020876
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB020876/BDB020876.sdf
Basic Properties
Compound ID
E3L020876
Internal ID
BDB020876
Molecular formula
C28H42N6O3S2
Molecular weight
574.817000
Exact mass
574.275981
XLogP
3.1962
TPSA
129.4500
HBA / HBD
8 / 4
Rotatable bonds
12
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 109.00000000 nM
1 activity record(s) imported
InChIKey
WCKNQCHPORNTNR-RBZQAINGSA-N
SMILES
Cc1cnc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CCCCN)NC3CCCCC3)C[C@@H]2C(=O)NCc2cccs2)s1
Aliases
BDBM498895 (preferred) (3S,4R)-1-(N~2~-cyclohexyl-D-lysyl)-4-{[(5-methyl-1,3-thiazol-2-yl)carbonyl]amino}-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (source_name) BDBM498895 (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:BDBM498895 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM498895 Open - 10.7270/Q2QF8X0T
PubChem CID154623827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(C(=O)N[C@@H]2CCN(C(=O)[C@@H](CCCCN)NC3CCCCC3)C[C@@H]2C(=O)NCc2cccs2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020876/BDB020876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020876/BDB020876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020876/BDB020876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020876/BDB020876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020876/BDB020876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM498895 IC50 109 nM Moderate DOI: 10.7270/Q2QF8X0T 1