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BDBM582214

E3L028995
Internal ID: BDB028995
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028995/BDB028995.sdf
Basic Properties
Compound ID
E3L028995
Internal ID
BDB028995
Molecular formula
C27H28ClFN8O4
Molecular weight
583.024000
Exact mass
582.190607
XLogP
2.1730
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 125.00000000 nM
3 activity record(s) imported
InChIKey
JBGHAGWRFHZKDB-AWEZNQCLSA-N
SMILES
C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)cc3F)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM582214 (preferred) 5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-4-fluoro-2-hydroxybenzamide (source_name) BDBM582214 (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:BDBM582214 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582214 Open - 10.7270/Q2M049MH; 10.7270/Q22B92WK PMID: 36793435
PubChem CID155222425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)cc3F)c3c(=O)n(C)cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028995/BDB028995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028995/BDB028995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028995/BDB028995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028995/BDB028995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028995/BDB028995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582214 Kd 125 nM Moderate DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582214 Kd 125 nM Moderate DOI: 10.7270/Q22B92WK 1