< Back to small molecule database

BDBM50505522

E3L058207
Internal ID: BDB058207
Activity data available Local docking-ready structure
Dock with Q96CX2
Structure
/e3_file/ligand_db/generated/BDB058207/BDB058207.sdf
Basic Properties
Compound ID
E3L058207
Internal ID
BDB058207
Molecular formula
C87H137N23O23S
Molecular weight
1905.258000
Exact mass
1903.997839
XLogP
-5.1187
TPSA
701.5800
HBA / HBD
26 / 24
Rotatable bonds
56
Heavy atoms / rings
134 / 5
Activity summary
EC50 unknown 160.00000000 nM
3 activity record(s) imported
InChIKey
CWEOUAFPMSHCJS-KMTZNVDJSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)C(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](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
Aliases
BDBM50505522 (preferred) H-Ser-Cys-Gln-Leu-Pro-Ile-Leu-His-His-Ala-Tyr-Leu-Pro-DL-Ser-Ile-Gly-Gly-Val-OH (source_name) BDBM50505522 (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:BDBM50505522 medium
; target=BTB/POZ domain-containing protein KCTD12
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505522 Open - 10.1021/acs.jmedchem.9b01087 PMID: 31509708
PubChem CID155560706 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(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](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CO)[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/BDB058207/BDB058207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058207/BDB058207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058207/BDB058207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058207/BDB058207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058207/BDB058207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505522 IC50 16100 nM Low DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505522 EC50 160 nM Moderate DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505522 Ki 4520 nM Low DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1