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Ac-Trp-Arg-Val-Pro-OH

E3L049048
Internal ID: BDB049048
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB049048/BDB049048.sdf
Basic Properties
Compound ID
E3L049048
Internal ID
BDB049048
Molecular formula
C29H42N8O6
Molecular weight
598.705000
Exact mass
598.322731
XLogP
0.1796
TPSA
222.6000
HBA / HBD
6 / 8
Rotatable bonds
14
Heavy atoms / rings
43 / 3
Activity summary
IC50 unknown 170000.00000000 nM
1 activity record(s) imported
InChIKey
BLQKHFKOFAARAK-ZJZGAYNASA-N
SMILES
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
Aliases
BDBM50230695 (preferred) Ac-Trp-Arg-Val-Pro-OH (source_name) BDBM50230695 (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:BDBM50230695 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50230695 Open - 10.1021/jm9508853 PMID: 8667363
PubChem CID122705790 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049048/BDB049048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049048/BDB049048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049048/BDB049048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049048/BDB049048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049048/BDB049048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50230695 IC50 170000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1