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BDBM50528811

E3L059456

Internal ID: BDB059456

Activity data available Local docking-ready structure

Dock with P51948

Structure

/e3_file/ligand_db/generated/BDB059456/BDB059456.sdf

Basic Properties

Compound ID

E3L059456

Internal ID

BDB059456

Molecular formula

C31H34ClN7O2

Molecular weight

572.113000

Exact mass

571.246251

XLogP

5.4877

TPSA

115.0400

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

41 / 5

Activity summary

EC50 unknown 48.00000000 nM
5 activity record(s) imported

InChIKey

DLISTLYUFVETPG-YPCZXWAUSA-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)cc1

Aliases

BDBM50528811 (preferred) N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (source_name) BDBM50528811 (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:BDBM50528811	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50528811	Open	-	10.1016/j.bmcl.2019.126637; 10.1021/acs.jmedchem.9b01985 PMID: 31477350; 32150405
PubChem	CID91754660	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)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059456/BDB059456.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059456/BDB059456.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059456/BDB059456.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059456/BDB059456.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059456/BDB059456.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528811	IC50	908 nM	Moderate	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528811	IC50	112 nM	Moderate	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528811	IC50	112 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b01985 PMID: 32150405	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528811	EC50	48 nM	High	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50528811	Ki	105 nM	Moderate	DOI: 10.1016/j.bmcl.2019.126637 PMID: 31477350	1