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BDBM50271299

E3L050540

Internal ID: BDB050540

Activity data available Local docking-ready structure

Dock with Q96GG9

Structure

/e3_file/ligand_db/generated/BDB050540/BDB050540.sdf

Basic Properties

Compound ID

E3L050540

Internal ID

BDB050540

Molecular formula

C37H49N5O4

Molecular weight

627.830000

Exact mass

627.378455

XLogP

4.2255

TPSA

142.4200

HBA / HBD

5 / 5

Rotatable bonds

Heavy atoms / rings

46 / 4

Activity summary

Ki unknown 160.00000000 nM
3 activity record(s) imported

InChIKey

JSAPFBCRNWYBJJ-UCARXCGCSA-N

SMILES

CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCc2ccccc21)[C@@H](C)CC

Aliases

BDBM50271299 (preferred) (2S)-6-amino-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]pentanoyl]amino]hexanamide (source_name) BDBM50271299 (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:BDBM50271299	medium ; target=DCN1-like protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50271299	Open	-	10.1021/acs.jmedchem.7b01455; 10.7270/Q2SQ94P1 PMID: 29438612
PubChem	CID145960656	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]1CCc2ccccc21)[C@@H](C)CC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050540/BDB050540.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050540/BDB050540.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050540/BDB050540.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050540/BDB050540.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050540/BDB050540.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271299	IC50	910 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01455 PMID: 29438612	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271299	IC50	913 nM	Moderate	DOI: 10.7270/Q2SQ94P1	1
DCN1-like protein 1 Q96GG9 E3 ligase component	BindingDB:BDBM50271299	Ki	160 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b01455 PMID: 29438612	1