E3Docker 2.0

< Back to small molecule database

BDBM482158

E3L020581

Internal ID: BDB020581

Activity data available Local docking-ready structure

Dock with O14965 Dock with O95835 Dock with P51617 Dock with Q13233 Dock with Q92630 Dock with Q9HC35

Structure

/e3_file/ligand_db/generated/BDB020581/BDB020581.sdf

Basic Properties

Compound ID

E3L020581

Internal ID

BDB020581

Molecular formula

C30H40ClN7O3S

Molecular weight

614.216000

Exact mass

613.260187

XLogP

5.0241

TPSA

102.9300

HBA / HBD

10 / 2

Rotatable bonds

Heavy atoms / rings

42 / 5

Activity summary

IC50 unknown 16.00000000 nM
7 activity record(s) imported

InChIKey

QQWUGDVOUVUTOY-UHFFFAOYSA-N

SMILES

COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Aliases

BDBM482158 (preferred) 5-Chloro-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-N4-(2-((1-methylethyl)sulfonyl)phenyl)-2,4-pyrimidinediamine (source_name) BDBM482158 (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:BDBM482158	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM482158	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM482158	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:BDBM482158	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:BDBM482158	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q9HC35	EML4;C2orf2;EMAPL4 Echinoderm microtubule-associated protein-like 4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM482158	medium ; target=ALK tyrosine kinase receptor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM482158	Open	-	10.1038/nbt.1990; 10.1021/acs.jmedchem.9b00446 PMID: 22037378; 31419130
PubChem	CID16038120	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB020581/BDB020581.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB020581/BDB020581.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB020581/BDB020581.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB020581/BDB020581.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB020581/BDB020581.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM482158	IC50	44 nM	High	DOI: 10.1021/acs.jmedchem.9b00446 PMID: 31419130	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM482158	IC50	16 nM	High	DOI: 10.1021/acs.jmedchem.9b00446 PMID: 31419130	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM482158	Kd	44 nM	High	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM482158	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM482158	Kd	45 nM	High	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM482158	Kd	4300 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM482158	Kd	1600 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1