E3Docker 2.0

< Back to small molecule database

BDBM741981

E3L037449

Internal ID: BDB037449

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB037449/BDB037449.sdf

Basic Properties

Compound ID

E3L037449

Internal ID

BDB037449

Molecular formula

C32H26F4N6O3

Molecular weight

618.591000

Exact mass

618.200252

XLogP

4.9691

TPSA

120.1200

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

45 / 5

Activity summary

IC50 unknown 600.00000000 nM
2 activity record(s) imported

InChIKey

MSCJNSFCBGHZRC-QQIMBVITSA-N

SMILES

CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N[C@H](C)C#N)nn(-c3ccccc3)c21

Aliases

BDBM741981 (preferred) (4S,5S)-N-[(1R)-1-cyanoethyl]-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridine-3-carboxamide (source_name) BDBM741981 (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:BDBM741981	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM741981	Open	-	10.7270/Q2Z60TNT
PubChem	CID176733750	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)N[C@H](C)C#N)nn(-c3ccccc3)c21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB037449/BDB037449.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB037449/BDB037449.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB037449/BDB037449.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB037449/BDB037449.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB037449/BDB037449.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM741981	IC50	600 nM	Moderate	DOI: 10.7270/Q2Z60TNT	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM741981	IC50	2000 nM	Low	DOI: 10.7270/Q2Z60TNT	1