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Mark-IN-2

E3L059781
Internal ID: BDB059781
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB059781/BDB059781.sdf
Basic Properties
Compound ID
E3L059781
Internal ID
BDB059781
Molecular formula
C18H18ClF2N5OS
Molecular weight
425.892000
Exact mass
425.088865
XLogP
3.6645
TPSA
85.3100
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
NGFGTMFVWSDFPS-UKRRQHHQSA-N
SMILES
Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12
Aliases
BDBM50536681 (preferred) Mark-IN-2 (source_name) BDBM50536681 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50536681 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536681 Open - 10.1016/j.bmcl.2016.02.003 PMID: 27491711
PubChem CID89735655 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059781/BDB059781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059781/BDB059781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059781/BDB059781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059781/BDB059781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059781/BDB059781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50536681 IC50 1900 nM Low DOI: 10.1016/j.bmcl.2016.02.003
PMID: 27491711 		1