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Mln8054

E3L001326

Internal ID: BDB001326

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/BDB001326/BDB001326.sdf

Basic Properties

Compound ID

E3L001326

Internal ID

BDB001326

Molecular formula

C25H15ClF2N4O2

Molecular weight

476.870000

Exact mass

476.085160

XLogP

5.8680

TPSA

87.4700

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

34 / 5

Activity summary

IC50 unknown 1.00000000 nM
25 activity record(s) imported

InChIKey

HHFBDROWDBDFBR-UHFFFAOYSA-N

SMILES

O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1

Aliases

BDBM31093 (preferred) Mln8054 (source_name) BDBM31093 (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:BDBM31093	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM31093	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM31093	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:BDBM31093	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:BDBM31093	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM31093	Open	-	10.1021/jm9000314; 10.1021/cb100053q; 10.1021/cb200305u; 10.1021/ml500409n; 10.1073/pnas.0608798104; 10.1021/jm8012129; 10.1021/jm901870q; 10.1016/j.bmcl.2012.01.019; 10.1016/j.ejmech.2017.08.045; 10.7270/Q24T6Q4W; 10.7270/Q2QJ7P11; 10.7270/Q2NC5ZHH; 10.1038/nbt.1990; 10.1038/nbt1358 PMID: 19402633; 20426425; 21992004; 26101564; 17360485; 19320489; 20420387; 22326168; 28918096; 17026809; 26254279; 22037378; 18183025
PubChem	CID11712649	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001326/BDB001326.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001326/BDB001326.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001326/BDB001326.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001326/BDB001326.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001326/BDB001326.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	662 nM	Moderate	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	618 nM	Moderate	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	1 nM	Very high	DOI: 10.1021/jm9000314 PMID: 19402633	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	4 nM	Very high	DOI: 10.1016/j.ejmech.2017.08.045 PMID: 28918096	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	34 nM	High	DOI: 10.1021/ml500409n PMID: 26101564	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	913 nM	Moderate	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	34 nM	High	DOI: 10.1021/jm8012129 PMID: 19320489	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	1.5 nM	Very high	DOI: 10.1016/j.bmcl.2012.01.019 PMID: 22326168	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	3 nM	Very high	DOI: 10.1021/cb200305u PMID: 21992004	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	4 nM	Very high	DOI: 10.1021/jm901870q PMID: 20420387	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	903 nM	Moderate	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	760 nM	Moderate	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	4 nM	Very high	DOI: 10.1021/jm8012129 PMID: 19320489	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	210 nM	Moderate	DOI: 10.7270/Q2QJ7P11 PMID: 26254279	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	5 nM	Very high	DOI: 10.1021/cb100053q PMID: 20426425	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	34 nM	High	DOI: 10.1073/pnas.0608798104 PMID: 17360485	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	IC50	5 nM	Very high	DOI: 10.7270/Q24T6Q4W PMID: 17026809	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	Kd	6.5 nM	Very high	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	Kd	6.5 nM	Very high	DOI: 10.1038/nbt1358 PMID: 18183025	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM31093	Kd	6.5 nM	Very high	DOI: 10.7270/Q2NC5ZHH	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM31093	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM31093	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM31093	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM31093	Kd	>10000 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM31093	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1