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BDBM50602183

E3L062491
Internal ID: BDB062491
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062491/BDB062491.sdf
Basic Properties
Compound ID
E3L062491
Internal ID
BDB062491
Molecular formula
C21H19FN6
Molecular weight
374.423000
Exact mass
374.165523
XLogP
4.0023
TPSA
81.6500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 10.00000000 nM
3 activity record(s) imported
InChIKey
WSRZNMRSHUJOED-RBUKOAKNSA-N
SMILES
Cc1ncccc1[C@H]1C[C@@H](c2cccc3nc(N)ccc23)Nc2c(F)cnn21
Aliases
BDBM50602183 (preferred) 5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine (source_name) BDBM50602183 (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:BDBM50602183 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50602183 Open - 10.7270/Q2JM2FPW PMID: 36441945
PubChem CID156022479 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncccc1[C@H]1C[C@@H](c2cccc3nc(N)ccc23)Nc2c(F)cnn21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062491/BDB062491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062491/BDB062491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062491/BDB062491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062491/BDB062491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062491/BDB062491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602183 IC50 10 nM Very high DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50602183 IC50 25 nM High DOI: 10.7270/Q2JM2FPW
PMID: 36441945 		2 source records