E3Docker 2.0

BDBM50245225

E3L049666

Internal ID: BDB049666

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB049666/BDB049666.sdf

Basic Properties

Compound ID

E3L049666

Internal ID

BDB049666

Molecular formula

C25H32F3N3O

Molecular weight

447.545000

Exact mass

447.249747

XLogP

6.3925

TPSA

35.5800

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

IC50 unknown 50.00000000 nM
7 activity record(s) imported

InChIKey

KMESDCFVSCNOKG-UHFFFAOYSA-N

SMILES

CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1

Aliases

BDBM50245225 (preferred) 1-Benzyl-1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea (source_name) BDBM50245225 (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:BDBM50245225	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50245225	Open	-	10.1021/acs.jmedchem.7b01282; 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547693; 29547696
PubChem	CID126696230	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049666/BDB049666.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049666/BDB049666.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB049666/BDB049666.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049666/BDB049666.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB049666/BDB049666.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50245225	IC50	88 nM	High	DOI: 10.7270/Q2736V2B	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50245225	IC50	50 nM	High	DOI: 10.1021/acs.jmedchem.7b01282 PMID: 29547693	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50245225	IC50	62 nM	High	DOI: 10.1021/acs.jmedchem.7b01277 PMID: 29547696	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50245225	IC50	53 nM	High	DOI: 10.7270/Q2736V2B	2 source records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50245225	EC50	79 nM	High	DOI: 10.1021/acs.jmedchem.7b01277 PMID: 29547696	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50245225	Kd	140 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01277 PMID: 29547696	1