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BDBM50505531

E3L058216
Internal ID: BDB058216
Activity data available Local docking-ready structure
Dock with Q96CX2
Structure
/e3_file/ligand_db/generated/BDB058216/BDB058216.sdf
Basic Properties
Compound ID
E3L058216
Internal ID
BDB058216
Molecular formula
C93H145N21O24
Molecular weight
1941.306000
Exact mass
1940.077135
XLogP
-3.0199
TPSA
693.1300
HBA / HBD
25 / 23
Rotatable bonds
57
Heavy atoms / rings
138 / 5
Activity summary
Ki < 600.00000000 nM
3 activity record(s) imported
InChIKey
SCPYSJZQFNUWGM-FILPIQFVSA-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](Cc1ccc(O)cc1)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](CC(C)C)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
BDBM50505531 (preferred) H-Ser-Leu-Gln-Leu-Pro-Ile-Leu-His-Tyr-Ala-Tyr-Leu-Pro-DL-Ser-Ile-Gly-Gly-Val-OH (source_name) BDBM50505531 (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:BDBM50505531 medium
; target=BTB/POZ domain-containing protein KCTD12
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505531 Open - 10.1021/acs.jmedchem.9b01087 PMID: 31509708
PubChem CID155543765 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](Cc1ccc(O)cc1)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](CC(C)C)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/BDB058216/BDB058216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058216/BDB058216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058216/BDB058216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058216/BDB058216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058216/BDB058216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505531 IC50 1530 nM Low DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505531 EC50 820 nM Moderate DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505531 Ki <600 nM Uncertain DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1