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H-Ser-Trp-Arg-Val-Pro-OH

E3L049051
Internal ID: BDB049051
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB049051/BDB049051.sdf
Basic Properties
Compound ID
E3L049051
Internal ID
BDB049051
Molecular formula
C30H45N9O7
Molecular weight
643.746000
Exact mass
643.344195
XLogP
-1.5207
TPSA
268.8500
HBA / HBD
8 / 10
Rotatable bonds
16
Heavy atoms / rings
46 / 3
Activity summary
IC50 unknown 1500000.00000000 nM
1 activity record(s) imported
InChIKey
NKVIJWXHIRNCSG-DUSBTPNUSA-N
SMILES
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)O
Aliases
BDBM50230698 (preferred) H-Ser-Trp-Arg-Val-Pro-OH (source_name) BDBM50230698 (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:BDBM50230698 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50230698 Open - 10.1021/jm9508853 PMID: 8667363
PubChem CID171351035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049051/BDB049051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049051/BDB049051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049051/BDB049051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049051/BDB049051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049051/BDB049051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50230698 IC50 1500000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1