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BDBM50597104

E3L062302
Internal ID: BDB062302
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB062302/BDB062302.sdf
Basic Properties
Compound ID
E3L062302
Internal ID
BDB062302
Molecular formula
C22H20ClN5O2
Molecular weight
421.888000
Exact mass
421.130553
XLogP
4.1752
TPSA
91.9700
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 851.00000000 nM
3 activity record(s) imported
InChIKey
YYUZEYWEXPZHOG-INIZCTEOSA-N
SMILES
Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@H](C1CC1)CCO2
Aliases
BDBM50597104 (preferred) 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-6-oxo-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (source_name) BDBM50597104 (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:BDBM50597104 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50597104 Open - 10.7270/Q2RJ4PKC; 10.7270/Q2WQ07TK PMID: 35657291
PubChem CID146171933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@H](C1CC1)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062302/BDB062302.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062302/BDB062302.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062302/BDB062302.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062302/BDB062302.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062302/BDB062302.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597104 IC50 851 nM Moderate DOI: 10.7270/Q2RJ4PKC 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597104 IC50 1100 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50597104 IC50 3900 nM Low DOI: 10.7270/Q2WQ07TK
PMID: 35657291 		1