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BDBM582173

E3L028957
Internal ID: BDB028957
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028957/BDB028957.sdf
Basic Properties
Compound ID
E3L028957
Internal ID
BDB028957
Molecular formula
C24H19Cl2N7O4
Molecular weight
540.367000
Exact mass
539.087557
XLogP
3.0387
TPSA
150.0600
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 86.00000000 nM
1 activity record(s) imported
InChIKey
OEQVADLEYQODJY-UHFFFAOYSA-N
SMILES
Cn1cc2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cc2n1
Aliases
BDBM582173 (preferred) 3-Chloro-5-[7-[2-[(6-chloro-2-methylindazol-5-yl)amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582173 (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:BDBM582173 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582173 Open - 10.7270/Q22B92WK
PubChem CID155222545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028957/BDB028957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028957/BDB028957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028957/BDB028957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028957/BDB028957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028957/BDB028957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582173 Kd 86 nM High DOI: 10.7270/Q22B92WK 1