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US20230287003, Example 12n

E3L030815
Internal ID: BDB030815
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030815/BDB030815.sdf
Basic Properties
Compound ID
E3L030815
Internal ID
BDB030815
Molecular formula
C25H25ClF4N6O2
Molecular weight
552.960000
Exact mass
552.166365
XLogP
5.1792
TPSA
84.3100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
YXGAJCFHKVEACQ-FQEVSTJZSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM618570 (preferred) US20230287003, Example 12n (source_name) BDBM618570 (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:BDBM618570 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618570 Open - 10.7270/Q2RJ4PKC
PubChem CID146189155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030815/BDB030815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030815/BDB030815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030815/BDB030815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030815/BDB030815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030815/BDB030815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618570 IC50 12 nM High DOI: 10.7270/Q2RJ4PKC 1