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BDBM582179

E3L028963
Internal ID: BDB028963
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028963/BDB028963.sdf
Basic Properties
Compound ID
E3L028963
Internal ID
BDB028963
Molecular formula
C26H25Cl2FN8O4
Molecular weight
603.442000
Exact mass
602.135985
XLogP
2.4379
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 435.00000000 nM
1 activity record(s) imported
InChIKey
MGUHSHPNWYKLQK-UHFFFAOYSA-N
SMILES
CN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(Cl)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)CC1
Aliases
BDBM582179 (preferred) 3-Chloro-5-[7-[2-[[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxybenzamide (source_name) BDBM582179 (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:BDBM582179 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582179 Open - 10.7270/Q22B92WK
PubChem CID155222630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2cc(NC(=O)Cn3cc(-c4cc(C(N)=O)c(O)c(Cl)c4F)c4c(=O)n(C)cnc43)c(Cl)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028963/BDB028963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028963/BDB028963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028963/BDB028963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028963/BDB028963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028963/BDB028963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582179 Kd 435 nM Moderate DOI: 10.7270/Q22B92WK 1