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BDBM522222

E3L022225
Internal ID: BDB022225
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022225/BDB022225.sdf
Basic Properties
Compound ID
E3L022225
Internal ID
BDB022225
Molecular formula
C17H15ClN6O2
Molecular weight
370.800000
Exact mass
370.094501
XLogP
2.3795
TPSA
126.7200
HBA / HBD
7 / 4
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 447.00000000 nM
2 activity record(s) imported
InChIKey
HROZGLBDZIOZLH-UHFFFAOYSA-N
SMILES
CC(CO)Nc1nc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
Aliases
BDBM522222 (preferred) 2-chloro-4-[[4-(1-hydroxypropan-2-ylamino)-2-oxo-1H-quinazolin-6-yl]amino]pyridine-3-carbonitrile (source_name) BDBM522222 (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:BDBM522222 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522222 Open - 10.7270/Q2320024
PubChem CID135386154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(CO)Nc1nc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022225/BDB022225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022225/BDB022225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022225/BDB022225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022225/BDB022225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022225/BDB022225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522222 IC50 447 nM Moderate DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522222 IC50 794 nM Moderate DOI: 10.7270/Q2320024 1