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US20230287003, Example 12i

E3L030810
Internal ID: BDB030810
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB030810/BDB030810.sdf
Basic Properties
Compound ID
E3L030810
Internal ID
BDB030810
Molecular formula
C27H32ClN7O2
Molecular weight
522.053000
Exact mass
521.230601
XLogP
3.9813
TPSA
87.5500
HBA / HBD
8 / 2
Rotatable bonds
4
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
COCOGHVPCVOPDZ-WIXQSORDSA-N
SMILES
CN1CC2CCC(C1)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC[C@H](C3CC3)N2)n1
Aliases
BDBM618565 (preferred) US20230287003, Example 12i (source_name) BDBM618565 (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:BDBM618565 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM618565 Open - 10.7270/Q2RJ4PKC
PubChem CID155758516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC2CCC(C1)N2c1ncc(Cl)c(Nc2ccc3c(c2)c2c(c(=O)n3C)OCC[C@H](C3CC3)N2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030810/BDB030810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030810/BDB030810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030810/BDB030810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030810/BDB030810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030810/BDB030810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM618565 IC50 16 nM High DOI: 10.7270/Q2RJ4PKC 1