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BDBM618523

E3L030772
Internal ID: BDB030772
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030772/BDB030772.sdf
Basic Properties
Compound ID
E3L030772
Internal ID
BDB030772
Molecular formula
C26H29ClF2N6O2
Molecular weight
531.007000
Exact mass
530.200858
XLogP
5.4156
TPSA
95.1700
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 575.00000000 nM
1 activity record(s) imported
InChIKey
BWLSKWSLDOCVKY-BIENJYKASA-N
SMILES
C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4[nH]c(=O)c5c(c4c3)N[C@@H](C3CC3)CCO5)n2)C[C@H](C)C1(F)F
Aliases
BDBM618523 (preferred) BDBM618523 (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:BDBM618523 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618523 Open - 10.7270/Q2RJ4PKC
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4[nH]c(=O)c5c(c4c3)N[C@@H](C3CC3)CCO5)n2)C[C@H](C)C1(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030772/BDB030772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030772/BDB030772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030772/BDB030772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030772/BDB030772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030772/BDB030772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618523 IC50 575 nM Moderate DOI: 10.7270/Q2RJ4PKC 1