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BDBM50505527

E3L058212

Internal ID: BDB058212

Activity data available Local docking-ready structure

Dock with Q96CX2

Structure

/e3_file/ligand_db/generated/BDB058212/BDB058212.sdf

Basic Properties

Compound ID

E3L058212

Internal ID

BDB058212

Molecular formula

C92H140N26O23S

Molecular weight

2010.358000

Exact mass

2009.030536

XLogP

-5.3356

TPSA

763.4800

HBA / HBD

27 / 27

Rotatable bonds

Heavy atoms / rings

142 / 6

Activity summary

EC50 unknown 4000.00000000 nM
3 activity record(s) imported

InChIKey

VSNGCCYMPSXOER-RJAZTFQKSA-N

SMILES

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

Aliases

BDBM50505527 (preferred) H-D-Cys-Tyr-Asn-Arg-Pro-D-aIle-Leu-His-His-Ala-Tyr-Leu-Pro-Ser-Ile-Gly-Gly-Val-OH (source_name) BDBM50505527 (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:BDBM50505527	medium ; target=BTB/POZ domain-containing protein KCTD12

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50505527	Open	-	10.1021/acs.jmedchem.9b01087 PMID: 31509708
PubChem	CID155550345	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](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CS)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058212/BDB058212.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058212/BDB058212.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058212/BDB058212.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058212/BDB058212.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058212/BDB058212.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
BTB/POZ domain-containing protein KCTD12 Q96CX2 E3 ligase component	BindingDB:BDBM50505527	IC50	20200 nM	Low	DOI: 10.1021/acs.jmedchem.9b01087 PMID: 31509708	1
BTB/POZ domain-containing protein KCTD12 Q96CX2 E3 ligase component	BindingDB:BDBM50505527	EC50	4000 nM	Low	DOI: 10.1021/acs.jmedchem.9b01087 PMID: 31509708	1
BTB/POZ domain-containing protein KCTD12 Q96CX2 E3 ligase component	BindingDB:BDBM50505527	Ki	5850 nM	Low	DOI: 10.1021/acs.jmedchem.9b01087 PMID: 31509708	1