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BDBM536490

E3L023824
Internal ID: BDB023824
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB023824/BDB023824.sdf
Basic Properties
Compound ID
E3L023824
Internal ID
BDB023824
Molecular formula
C30H32ClN7O7
Molecular weight
638.081000
Exact mass
637.205174
XLogP
2.5451
TPSA
176.0600
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
45 / 6
Activity summary
Kd unknown 294.00000000 nM
1 activity record(s) imported
InChIKey
CKKLRYFFLYKFSE-HNNXBMFYSA-N
SMILES
COc1c(-c2cn(CC(=O)Nc3cc(N4CCOC[C@@H]4C)ncc3Cl)c3nc4n(c(=O)c23)CCC4)cc(C(N)=O)c(O)c1OC
Aliases
BDBM536490 (preferred) BDBM536490 (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:BDBM536490 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM536490 Open - 10.7270/Q2Z60S71
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(-c2cn(CC(=O)Nc3cc(N4CCOC[C@@H]4C)ncc3Cl)c3nc4n(c(=O)c23)CCC4)cc(C(N)=O)c(O)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023824/BDB023824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023824/BDB023824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023824/BDB023824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023824/BDB023824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023824/BDB023824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM536490 Kd 294 nM Moderate DOI: 10.7270/Q2Z60S71 1