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BDBM522280

E3L022283
Internal ID: BDB022283
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB022283/BDB022283.sdf
Basic Properties
Compound ID
E3L022283
Internal ID
BDB022283
Molecular formula
C26H24ClN7O
Molecular weight
485.979000
Exact mass
485.173086
XLogP
5.2168
TPSA
108.5200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 3.00000000 nM
8 activity record(s) imported
InChIKey
NSEPTCJLWMVQFB-UHFFFAOYSA-N
SMILES
Cn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
Aliases
BDBM522280 (preferred) 2-Chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile (source_name) BDBM522280 (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:BDBM522280 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM522280 Open - 10.7270/Q2320024; 10.1021/acs.jmedchem.1c00946; 10.7270/Q2WQ07TK PMID: 34846884; 35657291
PubChem CID135385343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)cc(NC(C)(C)c2ncc(C3CC3)cn2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022283/BDB022283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022283/BDB022283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022283/BDB022283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022283/BDB022283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022283/BDB022283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522280 IC50 26 nM High DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522280 IC50 570 nM Moderate DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522280 IC50 30 nM High DOI: 10.7270/Q2320024 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522280 IC50 <3 nM Very high DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522280 IC50 26 nM High DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		2 source records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522280 IC50 570 nM Moderate DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM522280 Kd 234 nM Moderate DOI: 10.1021/acs.jmedchem.1c00946
PMID: 34846884 		1