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acsmedchemlett.2c00502 OICR 11020D, 32

E3L032079
Internal ID: BDB032079
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032079/BDB032079.sdf
Basic Properties
Compound ID
E3L032079
Internal ID
BDB032079
Molecular formula
C26H26ClN7O5
Molecular weight
551.991000
Exact mass
551.168395
XLogP
2.1187
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Kd unknown 21.00000000 nM
2 activity record(s) imported
InChIKey
FNUVMRFTQPUSRK-AWEZNQCLSA-N
SMILES
C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3ccc(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM648379 (preferred) acsmedchemlett.2c00502 OICR 11020D, 32 (source_name) BDBM648379 (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:BDBM648379 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648379 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID155222591 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3ccc(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032079/BDB032079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032079/BDB032079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032079/BDB032079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032079/BDB032079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032079/BDB032079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648379 Kd 21 nM High DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records