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BDBM50508943

E3L058349
Internal ID: BDB058349
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058349/BDB058349.sdf
Basic Properties
Compound ID
E3L058349
Internal ID
BDB058349
Molecular formula
C21H21N7O2
Molecular weight
403.446000
Exact mass
403.175673
XLogP
2.1904
TPSA
118.5800
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 370.00000000 nM
3 activity record(s) imported
InChIKey
YMDAAEXPGFOHGX-INIZCTEOSA-N
SMILES
N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CO)nc12
Aliases
BDBM50508943 (preferred) 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (source_name) BDBM50508943 (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:BDBM50508943 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508943 Open - 10.1021/jm9508853; 10.1021/acs.jmedchem.9b00716 PMID: 8667363; 31361481
PubChem CID137649341 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CO)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058349/BDB058349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058349/BDB058349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058349/BDB058349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058349/BDB058349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058349/BDB058349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50508943 IC50 370 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50508943 IC50 370 nM Moderate DOI: 10.1021/acs.jmedchem.9b00716
PMID: 31361481 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50508943 Kd 500 nM Moderate DOI: 10.1021/jm9508853
PMID: 8667363 		1