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US20230287003, Example 5a

E3L030757
Internal ID: BDB030757
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030757/BDB030757.sdf
Basic Properties
Compound ID
E3L030757
Internal ID
BDB030757
Molecular formula
C24H21ClF3N7O2
Molecular weight
531.926000
Exact mass
531.139735
XLogP
4.9030
TPSA
98.8900
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 93.00000000 nM
1 activity record(s) imported
InChIKey
LJOMKTQOWUJNTH-MRXNPFEDSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(-n5ccc(C(F)(F)F)n5)ncc4Cl)ccc31)N[C@@H](C1CC1)CCO2
Aliases
BDBM618508 (preferred) US20230287003, Example 5a (source_name) BDBM618508 (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:BDBM618508 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618508 Open - 10.7270/Q2RJ4PKC
PubChem CID146188992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(-n5ccc(C(F)(F)F)n5)ncc4Cl)ccc31)N[C@@H](C1CC1)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030757/BDB030757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030757/BDB030757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030757/BDB030757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030757/BDB030757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030757/BDB030757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618508 IC50 93 nM High DOI: 10.7270/Q2RJ4PKC 1