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BDBM50505535

E3L058220

Internal ID: BDB058220

Activity data available Local docking-ready structure

Dock with Q96CX2

Structure

/e3_file/ligand_db/generated/BDB058220/BDB058220.sdf

Basic Properties

Compound ID

E3L058220

Internal ID

BDB058220

Molecular formula

C97H141N23O25

Molecular weight

2029.331000

Exact mass

2028.046897

XLogP

-3.8079

TPSA

742.0400

HBA / HBD

27 / 25

Rotatable bonds

Heavy atoms / rings

145 / 7

Activity summary

EC50 unknown 210.00000000 nM
3 activity record(s) imported

InChIKey

HOOJEMWJHIPLBJ-PGWHAXKSSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Aliases

BDBM50505535 (preferred) H-Ser-Leu-Gln-Leu-Pro-Ile-Leu-His-His-Ala-Tyr-Leu-Pro-Ser-Tyr-Gly-Gly-Tyr-OH (source_name) BDBM50505535 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q96CX2	KCTD12;C13orf2;KIAA1778;PFET1 BTB/POZ domain-containing protein KCTD12	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50505535	medium ; target=BTB/POZ domain-containing protein KCTD12

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50505535	Open	-	10.1021/acs.jmedchem.9b01087 PMID: 31509708
PubChem	CID155522140	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058220/BDB058220.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058220/BDB058220.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058220/BDB058220.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058220/BDB058220.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058220/BDB058220.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
BTB/POZ domain-containing protein KCTD12 Q96CX2 E3 ligase component	BindingDB:BDBM50505535	IC50	6210 nM	Low	DOI: 10.1021/acs.jmedchem.9b01087 PMID: 31509708	1
BTB/POZ domain-containing protein KCTD12 Q96CX2 E3 ligase component	BindingDB:BDBM50505535	EC50	210 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b01087 PMID: 31509708	1
BTB/POZ domain-containing protein KCTD12 Q96CX2 E3 ligase component	BindingDB:BDBM50505535	Ki	1290 nM	Low	DOI: 10.1021/acs.jmedchem.9b01087 PMID: 31509708	1