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BDBM582180

E3L028964
Internal ID: BDB028964
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028964/BDB028964.sdf
Basic Properties
Compound ID
E3L028964
Internal ID
BDB028964
Molecular formula
C27H28ClFN8O5
Molecular weight
599.023000
Exact mass
598.185522
XLogP
1.7931
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 143.00000000 nM
1 activity record(s) imported
InChIKey
JTYKNUBMKFEZAR-UHFFFAOYSA-N
SMILES
COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)CC4)ncc3Cl)c3ncn(C)c(=O)c23)c1F
Aliases
BDBM582180 (preferred) 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-hydroxy-3-methoxybenzamide (source_name) BDBM582180 (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:BDBM582180 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582180 Open - 10.7270/Q22B92WK
PubChem CID155222660 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(O)c(C(N)=O)cc(-c2cn(CC(=O)Nc3cc(N4CCN(C)CC4)ncc3Cl)c3ncn(C)c(=O)c23)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028964/BDB028964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028964/BDB028964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028964/BDB028964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028964/BDB028964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028964/BDB028964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582180 Kd 143 nM Moderate DOI: 10.7270/Q22B92WK 1