E3Docker 2.0

< Back to small molecule database

Crizotinib

E3L051693

Internal ID: BDB051693

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/BDB051693/BDB051693.sdf

Basic Properties

Compound ID

E3L051693

Internal ID

BDB051693

Molecular formula

C21H22Cl2FN5O

Molecular weight

450.345000

Exact mass

449.118544

XLogP

5.0377

TPSA

77.9900

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

Kd unknown 49.00000000 nM
16 activity record(s) imported

InChIKey

KTEIFNKAUNYNJU-GFCCVEGCSA-N

SMILES

C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl

Aliases

BDBM50306682 (preferred) Crizotinib (source_name) BDBM50306682 (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:BDBM50306682	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50306682	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50306682	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:BDBM50306682	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:BDBM50306682	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:BDBM50306682	medium ; target=Echinoderm microtubule-associated protein-like 4; ALK tyrosine kinase receptor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50306682	Open	-	10.1038/nbt.1990; 10.7270/Q29P36D9; 10.1016/j.ejmech.2017.04.032; 10.1021/acs.jmedchem.5b01136 PMID: 22037378; 27780853; 28431340; 26568289
PubChem	CID11626560	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051693/BDB051693.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051693/BDB051693.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051693/BDB051693.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051693/BDB051693.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051693/BDB051693.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	56 nM	High	DOI: 10.1021/acs.jmedchem.5b01136 PMID: 26568289	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	605 nM	Moderate	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	80 nM	High	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	1026 nM	Low	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	843 nM	Moderate	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	165 nM	Moderate	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	3039 nM	Low	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	478 nM	Moderate	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	1148 nM	Low	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	626 nM	Moderate	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50306682	Kd	260 nM	Moderate	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50306682	Kd	4000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Echinoderm microtubule-associated protein-like 4 Q9HC35 E3 ligase component	BindingDB:BDBM50306682	IC50	107 nM	Moderate	DOI: 10.7270/Q29P36D9 PMID: 27780853	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50306682	Kd	49 nM	High	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM50306682	Kd	1100 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM50306682	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1