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BDBM50239393

E3L049457
Internal ID: BDB049457
Activity data available Local docking-ready structure
Dock with P41182 Dock with Q05516
Structure
/e3_file/ligand_db/generated/BDB049457/BDB049457.sdf
Basic Properties
Compound ID
E3L049457
Internal ID
BDB049457
Molecular formula
C24H25N7O3
Molecular weight
459.510000
Exact mass
459.201888
XLogP
2.9972
TPSA
116.8100
HBA / HBD
8 / 2
Rotatable bonds
0
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 15849.00000000 nM
2 activity record(s) imported
InChIKey
SASZUXRNQTXQCM-SFHVURJKSA-N
SMILES
N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OCCCCOc1cc(cc2c1NC(=O)CC2)N3
Aliases
BDBM50239393 (preferred) (14S)-24-oxo-15,20-dioxa-2,4,5,9,11,23-hexazahexacyclo[19.7.1.13,10.111,14.04,8.022,27]hentriaconta-1(28),3(31),5,7,9,21(29),22(27)-heptaene-7-carbonitrile (source_name) BDBM50239393 (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:BDBM50239393 medium
; target=B-cell lymphoma 6 protein
Q05516 ZBTB16;PLZF;ZNF145
Zinc finger and BTB domain-containing protein 16		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50239393 medium
; target=Zinc finger and BTB domain-containing protein 16
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50239393 Open - 10.1021/acs.jmedchem.7b00359 PMID: 28485934
PubChem CID137646364 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OCCCCOc1cc(cc2c1NC(=O)CC2)N3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049457/BDB049457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049457/BDB049457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049457/BDB049457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049457/BDB049457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049457/BDB049457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50239393 IC50 15849 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1
Zinc finger and BTB domain-containing protein 16
Q05516
E3 ligase component 		BindingDB:BDBM50239393 IC50 >30000 nM Low DOI: 10.1021/acs.jmedchem.7b00359
PMID: 28485934 		1