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Linifanib

E3L000435
Internal ID: BDB000435
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB000435/BDB000435.sdf
Basic Properties
Compound ID
E3L000435
Internal ID
BDB000435
Molecular formula
C21H18FN5O
Molecular weight
375.407000
Exact mass
375.149538
XLogP
4.9036
TPSA
95.8300
HBA / HBD
3 / 4
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 760.00000000 nM
11 activity record(s) imported
InChIKey
MPVGZUGXCQEXTM-UHFFFAOYSA-N
SMILES
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
Aliases
BDBM21079 (preferred) Linifanib (source_name) BDBM21079 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21079 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21079 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21079 medium
; target=Interleukin-1 receptor-associated kinase 1
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21079 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM21079 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM21079 Open - 10.1016/j.bmc.2011.06.016; 10.1016/j.bmcl.2012.05.116; 10.1016/j.bmc.2013.03.083; 10.7270/Q2NC5ZHH; 10.1038/nbt.1990; 10.1038/nbt1358 PMID: 21708468; 22726931; 23618709; 22037378; 18183025
PubChem CID11485656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000435/BDB000435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000435/BDB000435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000435/BDB000435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000435/BDB000435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000435/BDB000435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM21079 IC50 760 nM Moderate DOI: 10.1016/j.bmc.2011.06.016
PMID: 21708468 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM21079 IC50 760 nM Moderate DOI: 10.1016/j.bmcl.2012.05.116
PMID: 22726931 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM21079 IC50 760 nM Moderate DOI: 10.1016/j.bmc.2013.03.083
PMID: 23618709 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM21079 Kd 1600 nM Low DOI: 10.7270/Q2NC5ZHH 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM21079 Kd 1600 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM21079 Kd 1600 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM21079 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM21079 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM21079 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM21079 Kd 2100 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM21079 Kd >10000 nM Low DOI: 10.1038/nbt1358
PMID: 18183025 		1