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BDBM582101

E3L028886
Internal ID: BDB028886
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028886/BDB028886.sdf
Basic Properties
Compound ID
E3L028886
Internal ID
BDB028886
Molecular formula
C26H22Cl2F3N7O5
Molecular weight
640.406000
Exact mass
639.101157
XLogP
3.3145
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
BRUGFYDWUQTEGD-UHFFFAOYSA-N
SMILES
Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOC(C(F)(F)F)C3)ncc2Cl)c1=O
Aliases
BDBM582101 (preferred) 3-Chloro-5-[7-[2-[[5-chloro-2-[2-(trifluoromethyl)morpholin-4-yl]pyridin-4-yl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582101 (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:BDBM582101 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582101 Open - 10.7270/Q22B92WK
PubChem CID139405716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc2c(c(-c3cc(Cl)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CCOC(C(F)(F)F)C3)ncc2Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028886/BDB028886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028886/BDB028886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028886/BDB028886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028886/BDB028886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028886/BDB028886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582101 Kd 72 nM High DOI: 10.7270/Q22B92WK 1