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US20230287003, Example 13f

E3L030829
Internal ID: BDB030829
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030829/BDB030829.sdf
Basic Properties
Compound ID
E3L030829
Internal ID
BDB030829
Molecular formula
C27H29ClF2N8O2
Molecular weight
571.032000
Exact mass
570.207006
XLogP
3.9794
TPSA
111.3400
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2.19000000 nM
1 activity record(s) imported
InChIKey
OAUOEZLIBDIYKL-QHCPKHFHSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4nc(N5CCN(CCC#N)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
Aliases
BDBM618588 (preferred) US20230287003, Example 13f (source_name) BDBM618588 (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:BDBM618588 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618588 Open - 10.7270/Q2RJ4PKC
PubChem CID146171970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4nc(N5CCN(CCC#N)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/BDB030829/BDB030829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030829/BDB030829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030829/BDB030829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030829/BDB030829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030829/BDB030829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618588 IC50 2.19 nM Very high DOI: 10.7270/Q2RJ4PKC 1