E3Docker 2.0

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BDBM680987

E3L033922

Internal ID: BDB033922

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB033922/BDB033922.sdf

Basic Properties

Compound ID

E3L033922

Internal ID

BDB033922

Molecular formula

C58H85ClN10O11S2

Molecular weight

1197.964000

Exact mass

1196.552923

XLogP

4.9330

TPSA

268.7800

HBA / HBD

15 / 8

Rotatable bonds

Heavy atoms / rings

82 / 7

Activity summary

IC50 unknown 189.00000000 nM
2 activity record(s) imported

InChIKey

WUCGQHPXNVJVFU-YCLITIRCSA-N

SMILES

CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@@H](C[C@H]1CC[C@H](CNC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]1CCOc2ccccc21

Aliases

BDBM680987 (preferred) BDBM680987 (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:BDBM680987	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM680987	Open	-	10.7270/Q2SQ94P1

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@@H](C[C@H]1CC[C@H](CNC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)CC1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]1CCOc2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB033922/BDB033922.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB033922/BDB033922.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB033922/BDB033922.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB033922/BDB033922.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB033922/BDB033922.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM680987	IC50	>10000 nM	Low	DOI: 10.7270/Q2SQ94P1	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM680987	IC50	189 nM	Moderate	DOI: 10.7270/Q2SQ94P1	1