< Back to small molecule database

BDBM50505515

E3L058200
Internal ID: BDB058200
Activity data available Local docking-ready structure
Dock with Q96CX2
Structure
/e3_file/ligand_db/generated/BDB058200/BDB058200.sdf
Basic Properties
Compound ID
E3L058200
Internal ID
BDB058200
Molecular formula
C113H154N28O26
Molecular weight
2320.645000
Exact mass
2319.158907
XLogP
-2.3735
TPSA
852.8500
HBA / HBD
30 / 30
Rotatable bonds
64
Heavy atoms / rings
167 / 10
Activity summary
Ki < 300.00000000 nM
2 activity record(s) imported
InChIKey
NRGYXDNQZVMWBX-KJCAXIGXSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Aliases
BDBM50505515 (preferred) H-Tyr-Tyr-Asn-Leu-Pro-Ile-Leu-His-His-Ala-Tyr-Leu-Pro-Ser-Arg-His-Tyr-Tyr-OH (source_name) BDBM50505515 (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:BDBM50505515 medium
; target=BTB/POZ domain-containing protein KCTD12
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505515 Open - 10.1021/acs.jmedchem.9b01087 PMID: 31509708
PubChem CID155516887 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](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=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/BDB058200/BDB058200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058200/BDB058200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058200/BDB058200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058200/BDB058200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058200/BDB058200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505515 IC50 2340 nM Low DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505515 Ki <300 nM Uncertain DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1