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cyclo[Cys-Val-Cys-aIle-Tyr-Tyr]

E3L057096
Internal ID: BDB057096
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB057096/BDB057096.sdf
Basic Properties
Compound ID
E3L057096
Internal ID
BDB057096
Molecular formula
C35H48N6O8S2
Molecular weight
744.937000
Exact mass
744.297504
XLogP
0.3671
TPSA
215.0600
HBA / HBD
10 / 10
Rotatable bonds
9
Heavy atoms / rings
51 / 3
Activity summary
Kd unknown 50000.00000000 nM
2 activity record(s) imported
InChIKey
UURCNFMOUYLTAP-PPZNNJKBSA-N
SMILES
CC[C@@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Aliases
BDBM50460890 (preferred) cyclo[Cys-Val-Cys-aIle-Tyr-Tyr] (source_name) BDBM50460890 (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:BDBM50460890 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460890 Open - 10.1016/j.bmc.2018.03.012 PMID: 29555420
PubChem CID145969065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057096/BDB057096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057096/BDB057096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057096/BDB057096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057096/BDB057096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057096/BDB057096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50460890 Kd 50000 nM Low DOI: 10.1016/j.bmc.2018.03.012
PMID: 29555420 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50460890 Kd 142000 nM Low DOI: 10.1016/j.bmc.2018.03.012
PMID: 29555420 		1