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BDBM50366284

E3L054210
Internal ID: BDB054210
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB054210/BDB054210.sdf
Basic Properties
Compound ID
E3L054210
Internal ID
BDB054210
Molecular formula
C82H142N26O24
Molecular weight
1876.196000
Exact mass
1875.069029
XLogP
-7.4932
TPSA
813.6900
HBA / HBD
26 / 29
Rotatable bonds
62
Heavy atoms / rings
132 / 2
Activity summary
Kd unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
MQJWMJOEBDXBHH-QOHSINARSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Aliases
BDBM50366284 (preferred) H-Leu-Val-Ala-Thr-Val-Lys-Glu-Ala-Gly-Arg-Ser-D-aIle-His-Glu-Ile-D-Pro-Arg-OH (source_name) BDBM50366284 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41182 BCL6;BCL5;LAZ3;ZBTB27;ZNF51
B-cell lymphoma 6 protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50366284 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50366284 Open - 10.1021/acs.jmedchem.8b00040 PMID: 29969259
PubChem CID145953882 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](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054210/BDB054210.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054210/BDB054210.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054210/BDB054210.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054210/BDB054210.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054210/BDB054210.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50366284 Kd 30000 nM Low DOI: 10.1021/acs.jmedchem.8b00040
PMID: 29969259 		1