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BDBM50266781

E3L050393
Internal ID: BDB050393
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB050393/BDB050393.sdf
Basic Properties
Compound ID
E3L050393
Internal ID
BDB050393
Molecular formula
C86H138N22O26
Molecular weight
1896.178000
Exact mass
1895.015263
XLogP
-7.3937
TPSA
747.7900
HBA / HBD
26 / 26
Rotatable bonds
55
Heavy atoms / rings
134 / 5
Activity summary
Kd unknown 7500.00000000 nM
5 activity record(s) imported
InChIKey
SSPAWWBQGOLZSF-HGEPLHJBSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC
Aliases
BDBM50266781 (preferred) Ac-Arg-Ser-Glu-Ile-Ile-Ser-Thr-Ala-Pro-Ser-Ser-Trp-Val-Val-Pro-Pro-Lys-OH (source_name) BDBM50266781 (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:BDBM50266781 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50266781 Open - 10.1021/acs.jmedchem.7b00313 PMID: 28471657
PubChem CID137638505 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](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050393/BDB050393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050393/BDB050393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050393/BDB050393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050393/BDB050393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050393/BDB050393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50266781 Kd 14000 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50266781 Kd 9300 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50266781 Kd 17000 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50266781 Kd 7500 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50266781 Kd 12000 nM Low DOI: 10.1021/acs.jmedchem.7b00313
PMID: 28471657 		1