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US20230287003, Example 8p

E3L030796
Internal ID: BDB030796
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030796/BDB030796.sdf
Basic Properties
Compound ID
E3L030796
Internal ID
BDB030796
Molecular formula
C26H31ClN6O3
Molecular weight
511.026000
Exact mass
510.214617
XLogP
4.5671
TPSA
101.3800
HBA / HBD
8 / 2
Rotatable bonds
3
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 275.00000000 nM
2 activity record(s) imported
InChIKey
GBNFKHJMZCAAGH-PJPHBNEVSA-N
SMILES
CC1Nc2c(c(=O)n(C)c3ccc(Nc4nc(N5C[C@H](C)C[C@H](C)C5)ncc4Cl)cc23)C(=O)OC1C
Aliases
BDBM618549 (preferred) US20230287003, Example 8p (source_name) BDBM618549 (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:BDBM618549 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618549 Open - 10.7270/Q2RJ4PKC
PubChem CID146189015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1Nc2c(c(=O)n(C)c3ccc(Nc4nc(N5C[C@H](C)C[C@H](C)C5)ncc4Cl)cc23)C(=O)OC1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030796/BDB030796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030796/BDB030796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030796/BDB030796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030796/BDB030796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030796/BDB030796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618549 IC50 479 nM Moderate DOI: 10.7270/Q2RJ4PKC 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618549 IC50 275 nM Moderate DOI: 10.7270/Q2RJ4PKC 1