E3Docker 2.0

Erlotinib

E3L000048

Internal ID: BDB000048

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB000048/BDB000048.sdf

Basic Properties

Compound ID

E3L000048

Internal ID

BDB000048

Molecular formula

C22H23N3O4

Molecular weight

393.443000

Exact mass

393.168856

XLogP

3.4051

TPSA

74.7300

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

29 / 3

Activity summary

Kd unknown 1300.00000000 nM
9 activity record(s) imported

InChIKey

AAKJLRGGTJKAMG-UHFFFAOYSA-N

SMILES

C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1

Aliases

BDBM5446 (preferred) Erlotinib (source_name) BDBM5446 (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:BDBM5446	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM5446	medium ; target=Serine/threonine-protein kinase LATS1
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM5446	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:BDBM5446	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:BDBM5446	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM5446	Open	-	10.7270/Q2NC5ZHH; 10.1038/nbt1068; 10.1038/nbt.1990; 10.1038/nbt1358 PMID: 15711537; 22037378; 18183025
PubChem	CID176870	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000048/BDB000048.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000048/BDB000048.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000048/BDB000048.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000048/BDB000048.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000048/BDB000048.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM5446	Kd	2200 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM5446	Kd	2200 nM	Low	DOI: 10.7270/Q2NC5ZHH	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM5446	Kd	2200 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM5446	Kd	3800 nM	Low	DOI: 10.1038/nbt1068 PMID: 15711537	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM5446	Kd	1300 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM5446	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Mitogen-activated protein kinase kinase kinase 1 Q13233 E3 ligase component	BindingDB:BDBM5446	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM5446	Kd	>10000 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM5446	Kd	>10000 nM	Low	DOI: 10.1038/nbt.1990 PMID: 22037378	1