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BDBM50597110

E3L062308
Internal ID: BDB062308
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062308/BDB062308.sdf
Basic Properties
Compound ID
E3L062308
Internal ID
BDB062308
Molecular formula
C18H14ClN5O
Molecular weight
351.797000
Exact mass
351.088688
XLogP
3.5499
TPSA
93.6000
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 6100.00000000 nM
1 activity record(s) imported
InChIKey
LZMPTDYFGCJTDB-UHFFFAOYSA-N
SMILES
N#Cc1c(Nc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)ccnc1Cl
Aliases
BDBM50597110 (preferred) 2-chloro-4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-9-yl)amino]pyridine-3-carbonitrile (source_name) BDBM50597110 (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:BDBM50597110 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597110 Open - 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID168288488 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(Nc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)ccnc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062308/BDB062308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062308/BDB062308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062308/BDB062308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062308/BDB062308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062308/BDB062308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597110 IC50 6100 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1