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Torkinib

E3L001950
Internal ID: BDB001950
Activity data available Local docking-ready structure
Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630 Dock with Q9BVC4
Structure
/e3_file/ligand_db/generated/BDB001950/BDB001950.sdf
Basic Properties
Compound ID
E3L001950
Internal ID
BDB001950
Molecular formula
C16H16N6O
Molecular weight
308.345000
Exact mass
308.138559
XLogP
2.8433
TPSA
105.6400
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 8.00000000 nM
9 activity record(s) imported
InChIKey
MFAQYJIYDMLAIM-UHFFFAOYSA-N
SMILES
CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
Aliases
BDBM36409 (preferred) Torkinib (source_name) BDBM36409 (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:BDBM36409 medium
; target=Aurora kinase A
O95835 LATS1;WARTS
Serine/threonine-protein kinase LATS1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM36409 medium
; target=Serine/threonine-protein kinase LATS1
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM36409 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:BDBM36409 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:BDBM36409 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q9BVC4 MLST8;GBL;LST8
Target of rapamycin complex subunit LST8		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM36409 medium
; target=Target of rapamycin complex subunit LST8
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM36409 Open - 10.1038/nbt.1990; 10.1021/acs.jmedchem.7b01019; 10.1021/acs.jmedchem.2c01658; 10.7270/Q23201HC PMID: 22037378; 29211480; 36533617; 37669595
PubChem CID135565635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001950/BDB001950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001950/BDB001950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001950/BDB001950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001950/BDB001950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001950/BDB001950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM36409 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM36409 Kd 59 nM High DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM36409 Kd 3700 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM36409 Kd 2500 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Serine/threonine-protein kinase LATS1
O95835
E3 ligase component 		BindingDB:BDBM36409 Kd >10000 nM Low DOI: 10.1038/nbt.1990
PMID: 22037378 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM36409 IC50 33 nM High DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM36409 IC50 30 nM High DOI: 10.7270/Q23201HC
PMID: 37669595 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM36409 IC50 8 nM Very high DOI: 10.1021/acs.jmedchem.7b01019
PMID: 29211480 		1
Target of rapamycin complex subunit LST8
Q9BVC4
E3 ligase component 		BindingDB:BDBM36409 IC50 320 nM Moderate DOI: 10.1021/acs.jmedchem.2c01658
PMID: 36533617 		1