E3Docker 2.0

Abemaciclib

E3L045964

Internal ID: BDB045964

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB045964/BDB045964.sdf

Basic Properties

Compound ID

E3L045964

Internal ID

BDB045964

Molecular formula

C27H32F2N8

Molecular weight

506.605000

Exact mass

506.271799

XLogP

4.9369

TPSA

75.0000

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

IC50 unknown 25.00000000 nM
7 activity record(s) imported

InChIKey

UZWDCWONPYILKI-UHFFFAOYSA-N

SMILES

CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1

Aliases

BDBM50110183 (preferred) Abemaciclib (source_name) BDBM50110183 (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:BDBM50110183	medium ; target=Aurora kinase A
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50110183	medium ; target=Cyclin-H
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50110183	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50110183	Open	-	10.7270/Q2QV3S7J; 10.7270/Q26M3CK0; 10.1021/acs.jmedchem.6b00150; 10.1021/acs.jmedchem.8b00049; 10.7270/Q2X92GJT PMID: 24919854; 29133594; 27171036; 30234987; 36876904
PubChem	CID46220502	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045964/BDB045964.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045964/BDB045964.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045964/BDB045964.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045964/BDB045964.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045964/BDB045964.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50110183	IC50	>20000 nM	Low	DOI: 10.7270/Q26M3CK0 PMID: 29133594	1
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM50110183	IC50	>20000 nM	Low	DOI: 10.7270/Q2QV3S7J PMID: 24919854	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50110183	IC50	3100 nM	Low	DOI: 10.1021/acs.jmedchem.8b00049 PMID: 30234987	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50110183	Ki	3910 nM	Low	DOI: 10.1021/acs.jmedchem.6b00150 PMID: 27171036	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50110183	IC50	61 nM	High	DOI: 10.7270/Q26M3CK0 PMID: 29133594	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50110183	IC50	61 nM	High	DOI: 10.7270/Q2QV3S7J PMID: 24919854	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM50110183	IC50	25 nM	High	DOI: 10.7270/Q2X92GJT PMID: 36876904	1