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BDBM582296

E3L029073
Internal ID: BDB029073
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029073/BDB029073.sdf
Basic Properties
Compound ID
E3L029073
Internal ID
BDB029073
Molecular formula
C27H27ClF2N8O4
Molecular weight
601.014000
Exact mass
600.181185
XLogP
2.2320
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
OVJWYTYCBNOSEG-UHFFFAOYSA-N
SMILES
Cc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)CC3)ncc2Cl)c(=O)n1C
Aliases
BDBM582296 (preferred) 5-[7-[2-[[5-Chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-2-oxoethyl]-2,3-dimethyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-3,4-difluoro-2-hydroxybenzamide (source_name) BDBM582296 (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:BDBM582296 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582296 Open - 10.7270/Q22B92WK
PubChem CID139405066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)CC3)ncc2Cl)c(=O)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029073/BDB029073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029073/BDB029073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029073/BDB029073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029073/BDB029073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029073/BDB029073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582296 Kd 70 nM High DOI: 10.7270/Q22B92WK 1