E3Docker 2.0

< Back to small molecule database

BDBM741977

E3L037445

Internal ID: BDB037445

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB037445/BDB037445.sdf

Basic Properties

Compound ID

E3L037445

Internal ID

BDB037445

Molecular formula

C31H24F4N4O4

Molecular weight

592.549000

Exact mass

592.173368

XLogP

5.4250

TPSA

104.5300

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

43 / 5

Activity summary

IC50 < 200.00000000 nM
2 activity record(s) imported

InChIKey

SWEUAWLWAIYBGU-OZXSUGGESA-N

SMILES

C=C(C(=O)O)c1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC

Aliases

BDBM741977 (preferred) 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-3-yl]prop-2-enoic acid (source_name) BDBM741977 (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:BDBM741977	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM741977	Open	-	10.7270/Q2Z60TNT
PubChem	CID176350595	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C(C(=O)O)c1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB037445/BDB037445.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB037445/BDB037445.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB037445/BDB037445.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB037445/BDB037445.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB037445/BDB037445.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM741977	IC50	600 nM	Moderate	DOI: 10.7270/Q2Z60TNT	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM741977	IC50	<200 nM	Uncertain	DOI: 10.7270/Q2Z60TNT	1