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BDBM743987

E3L038300
Internal ID: BDB038300
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB038300/BDB038300.sdf
Basic Properties
Compound ID
E3L038300
Internal ID
BDB038300
Molecular formula
C44H48ClN9O8
Molecular weight
866.376000
Exact mass
865.331437
XLogP
3.6475
TPSA
197.4000
HBA / HBD
13 / 3
Rotatable bonds
11
Heavy atoms / rings
62 / 9
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
FLDGPBNDIVIHGJ-KGNGEQPNSA-N
SMILES
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(O[C@H]5C[C@H](N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc2n(C)c1=O
Aliases
BDBM743987 (preferred) BDBM743987 (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:BDBM743987 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743987 Open - 10.7270/Q28G8R8N
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COc1cc2cc(Nc3nc(N4CCC(O[C@H]5C[C@H](N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)ncc3Cl)ccc2n(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038300/BDB038300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038300/BDB038300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038300/BDB038300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038300/BDB038300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038300/BDB038300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM743987 IC50 <10 nM Very high DOI: 10.7270/Q28G8R8N 1