E3Docker 2.0

Lorlatinib

E3L044020

Internal ID: BDB044020

Activity data available Local docking-ready structure

Dock with Q9HC35

Structure

/e3_file/ligand_db/generated/BDB044020/BDB044020.sdf

Basic Properties

Compound ID

E3L044020

Internal ID

BDB044020

Molecular formula

C21H19FN6O2

Molecular weight

406.421000

Exact mass

406.155352

XLogP

2.8007

TPSA

110.0600

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

30 / 4

Activity summary

IC50 unknown 0.20000000 nM
9 activity record(s) imported

InChIKey

IIXWYSCJSQVBQM-LLVKDONJSA-N

SMILES

C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21

Aliases

BDBM50018830 (preferred) Lorlatinib (source_name) BDBM50018830 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q9HC35	EML4;C2orf2;EMAPL4 Echinoderm microtubule-associated protein-like 4	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50018830	medium ; target=ALK tyrosine kinase receptor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50018830	Open	-	10.1016/j.ejmech.2017.04.032 PMID: 28431340
PubChem	CID71731823	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044020/BDB044020.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044020/BDB044020.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044020/BDB044020.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044020/BDB044020.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044020/BDB044020.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50018830	IC50	21 nM	High	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50018830	IC50	1.6 nM	Very high	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50018830	IC50	38 nM	High	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50018830	IC50	0.2 nM	Very high	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50018830	IC50	9 nM	Very high	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50018830	IC50	15 nM	High	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50018830	IC50	1.3 nM	Very high	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50018830	IC50	77 nM	High	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1
ALK tyrosine kinase receptor Q9HC35 E3 ligase component	BindingDB:BDBM50018830	IC50	4.2 nM	Very high	DOI: 10.1016/j.ejmech.2017.04.032 PMID: 28431340	1