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4-(Benzylamino)-2-chloronicotinonitrile

E3L058484
Internal ID: BDB058484
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB058484/BDB058484.sdf
Basic Properties
Compound ID
E3L058484
Internal ID
BDB058484
Molecular formula
C13H10ClN3
Molecular weight
243.697000
Exact mass
243.056325
XLogP
3.2188
TPSA
48.7100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 120000.00000000 nM
2 activity record(s) imported
InChIKey
CITZANXHXWMHOG-UHFFFAOYSA-N
SMILES
N#Cc1c(NCc2ccccc2)ccnc1Cl
Aliases
BDBM50511649 (preferred) 4-(Benzylamino)-2-chloronicotinonitrile (source_name) BDBM50511649 (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:BDBM50511649 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511649 Open - 10.1021/jm9508853; 10.1021/acs.jmedchem.9b02076 PMID: 8667363; 32275432
PubChem CID788151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(NCc2ccccc2)ccnc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058484/BDB058484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058484/BDB058484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058484/BDB058484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058484/BDB058484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058484/BDB058484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511649 IC50 120000 nM Low DOI: 10.1021/acs.jmedchem.9b02076
PMID: 32275432 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50511649 IC50 120000 nM Low DOI: 10.1021/jm9508853
PMID: 8667363 		1