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BDBM50505539

E3L058224
Internal ID: BDB058224
Activity data available Local docking-ready structure
Dock with Q96CX2
Structure
/e3_file/ligand_db/generated/BDB058224/BDB058224.sdf
Basic Properties
Compound ID
E3L058224
Internal ID
BDB058224
Molecular formula
C99H163N29O23
Molecular weight
2127.573000
Exact mass
2126.247662
XLogP
-4.3486
TPSA
825.3800
HBA / HBD
27 / 29
Rotatable bonds
66
Heavy atoms / rings
151 / 5
Activity summary
Kd unknown 687.00000000 nM
2 activity record(s) imported
InChIKey
DUNKHGAACNCRBW-JOSNSTMLSA-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](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)O
Aliases
BDBM50505539 (preferred) H-Arg-Arg-Leu-Ser-Leu-Gln-Leu-Pro-D-aIle-Leu-His-His-Ala-Tyr-Leu-Pro-Ser-Ile-OH (source_name) BDBM50505539 (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:BDBM50505539 medium
; target=BTB/POZ domain-containing protein KCTD12
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505539 Open - 10.1021/acs.jmedchem.9b01087 PMID: 31509708
PubChem CID155533014 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](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058224/BDB058224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058224/BDB058224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058224/BDB058224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058224/BDB058224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058224/BDB058224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505539 Kd 687 nM Moderate DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1
BTB/POZ domain-containing protein KCTD12
Q96CX2
E3 ligase component 		BindingDB:BDBM50505539 Ki 13600 nM Low DOI: 10.1021/acs.jmedchem.9b01087
PMID: 31509708 		1