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BDBM522286

E3L022289
Internal ID: BDB022289
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022289/BDB022289.sdf
Basic Properties
Compound ID
E3L022289
Internal ID
BDB022289
Molecular formula
C22H18ClN7O
Molecular weight
431.887000
Exact mass
431.126136
XLogP
4.1653
TPSA
108.5200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 79.00000000 nM
2 activity record(s) imported
InChIKey
NZWNGZWURJFQPT-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
Aliases
BDBM522286 (preferred) 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile (source_name) BDBM522286 (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:BDBM522286 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522286 Open - 10.7270/Q2320024; 10.1021/acs.jmedchem.1c00946 PMID: 34846884
PubChem CID135385752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022289/BDB022289.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022289/BDB022289.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022289/BDB022289.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022289/BDB022289.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022289/BDB022289.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522286 IC50 79 nM High DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522286 IC50 82 nM High DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1