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BDBM50648226

E3L065202

Internal ID: BDB065202

Activity data available Local docking-ready structure

Dock with Q53G59

Structure

/e3_file/ligand_db/generated/BDB065202/BDB065202.sdf

Basic Properties

Compound ID

E3L065202

Internal ID

BDB065202

Molecular formula

C54H88N16O17

Molecular weight

1233.393000

Exact mass

1232.651335

XLogP

-6.1058

TPSA

491.5900

HBA / HBD

17 / 16

Rotatable bonds

Heavy atoms / rings

87 / 4

Activity summary

Kd unknown 15000.00000000 nM
2 activity record(s) imported

InChIKey

UAYVWEHHNYALGR-MBYUFZISSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C

Aliases

BDBM50648226 (preferred) H-Pro-Gly-Ala-Pro-Pro-Gly-Arg-Asp-Leu-Ala-Ser-Val-Pro-OH (source_name) BDBM50648226 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q53G59	KLHL12;C3IP1 Kelch-like protein 12	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50648226	medium ; target=Kelch-like protein 12

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50648226	Open	-	10.7270/Q29028GR PMID: 38490062
PubChem	CID177379136	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065202/BDB065202.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065202/BDB065202.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB065202/BDB065202.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065202/BDB065202.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB065202/BDB065202.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like protein 12 Q53G59 E3 ligase component	BindingDB:BDBM50648226	Kd	15000 nM	Low	DOI: 10.7270/Q29028GR PMID: 38490062	1
Kelch-like protein 12 Q53G59 E3 ligase component	BindingDB:BDBM50648226	Ki	21000 nM	Low	DOI: 10.7270/Q29028GR PMID: 38490062	1