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BDBM50540840

E3L059973
Internal ID: BDB059973
Activity data available Local docking-ready structure
Dock with Q693B1
Structure
/e3_file/ligand_db/generated/BDB059973/BDB059973.sdf
Basic Properties
Compound ID
E3L059973
Internal ID
BDB059973
Molecular formula
C106H162N28O32S
Molecular weight
2372.693000
Exact mass
2371.163066
XLogP
-8.8486
TPSA
994.7500
HBA / HBD
34 / 35
Rotatable bonds
78
Heavy atoms / rings
167 / 4
Activity summary
Kd unknown 497.00000000 nM
1 activity record(s) imported
InChIKey
RKFQFGYKSOXKQZ-ZAJMFMCVSA-N
SMILES
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C
Aliases
BDBM50540840 (preferred) H-Asn-Ser-Gly-Leu-Ser-Phe-Glu-Glu-Leu-Tyr-Arg-Asn-Ala-Tyr-Thr-Met-Val-Leu-His-Lys-OH (source_name) BDBM50540840 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q693B1 KCTD11;C17orf36;REN
BTB/POZ domain-containing protein KCTD11		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50540840 medium
; target=BTB/POZ domain-containing protein KCTD11
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540840 Open - 10.1021/acsmedchemlett.9b00620 PMID: 32435424
PubChem CID156014039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059973/BDB059973.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059973/BDB059973.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059973/BDB059973.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059973/BDB059973.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059973/BDB059973.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
BTB/POZ domain-containing protein KCTD11
Q693B1
E3 ligase component 		BindingDB:BDBM50540840 Kd 497 nM Moderate DOI: 10.1021/acsmedchemlett.9b00620
PMID: 32435424 		1