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BDBM582166

E3L028950
Internal ID: BDB028950
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028950/BDB028950.sdf
Basic Properties
Compound ID
E3L028950
Internal ID
BDB028950
Molecular formula
C26H26Cl2N8O4
Molecular weight
585.452000
Exact mass
584.145407
XLogP
2.2988
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 429.00000000 nM
1 activity record(s) imported
InChIKey
HDTYMWJDWUNLJG-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(Cl)c(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)n2)CC1
Aliases
BDBM582166 (preferred) 3-Chloro-5-[7-[2-[[3-chloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582166 (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:BDBM582166 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582166 Open - 10.7270/Q22B92WK
PubChem CID155222642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(Cl)c(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028950/BDB028950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028950/BDB028950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028950/BDB028950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028950/BDB028950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028950/BDB028950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582166 Kd 429 nM Moderate DOI: 10.7270/Q22B92WK 1