E3Docker 2.0

< Back to small molecule database

BDBM50528814

E3L059458

Internal ID: BDB059458

Activity data available Local docking-ready structure

Dock with P51948

Structure

/e3_file/ligand_db/generated/BDB059458/BDB059458.sdf

Basic Properties

Compound ID

E3L059458

Internal ID

BDB059458

Molecular formula

C30H33ClN8O2

Molecular weight

573.101000

Exact mass

572.241500

XLogP

4.8827

TPSA

127.9300

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

41 / 5

Activity summary

EC50 unknown 4.00000000 nM
5 activity record(s) imported

InChIKey

WFWFIAFTMSUDNO-CHUTXNTCSA-N

SMILES

CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1

Aliases

BDBM50528814 (preferred) N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide (source_name) BDBM50528814 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50528814	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50528814	Open	-	10.1016/j.bmcl.2019.126637; 10.1021/acs.jmedchem.9b01985 PMID: 31477350; 32150405
PubChem	CID91938075	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059458/BDB059458.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059458/BDB059458.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059458/BDB059458.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059458/BDB059458.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059458/BDB059458.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528814	IC50	23 nM	High	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528814	IC50	23 nM	High	DOI: 10.1021/acs.jmedchem.9b01985 PMID: 32150405	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528814	IC50	205 nM	Moderate	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528814	EC50	4 nM	Very high	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528814	Ki	63 nM	High	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1