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BDBM50525343

E3L059198

Internal ID: BDB059198

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB059198/BDB059198.sdf

Basic Properties

Compound ID

E3L059198

Internal ID

BDB059198

Molecular formula

C28H35F3N4O2

Molecular weight

516.608000

Exact mass

516.271211

XLogP

6.5170

TPSA

64.6800

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

IC50 < 40.00000000 nM
5 activity record(s) imported

InChIKey

YLLQDHVRMFOGBL-UHFFFAOYSA-N

SMILES

C=CC(=O)Nc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1

Aliases

BDBM50525343 (preferred) N-(2-((1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)methyl)phenyl)acrylamide (source_name) BDBM50525343 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q96GG9	DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO DCN1-like protein 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50525343	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50525343	Open	-	10.1021/acs.jmedchem.9b00003; 10.1016/j.ejmech.2021.113326; 10.1021/acs.jmedchem.1c01207; 10.7270/Q2CJ8K69; 10.7270/Q2736V2B PMID: 31157974; 33756127; 34939411; 38320715
PubChem	CID126711172	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=CC(=O)Nc1ccccc1CN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059198/BDB059198.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059198/BDB059198.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059198/BDB059198.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059198/BDB059198.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059198/BDB059198.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525343	IC50	60 nM	High	DOI: 10.1021/acs.jmedchem.9b00003 PMID: 31157974	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525343	IC50	<40 nM	High	DOI: 10.7270/Q2CJ8K69 PMID: 38320715	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525343	IC50	60 nM	High	DOI: 10.1016/j.ejmech.2021.113326 PMID: 33756127	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525343	IC50	58 nM	High	DOI: 10.1021/acs.jmedchem.1c01207 PMID: 34939411	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50525343	IC50	172 nM	Moderate	DOI: 10.7270/Q2736V2B	1