< Back to small molecule database

US12110286, Example 22h

E3L034747
Internal ID: BDB034747
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB034747/BDB034747.sdf
Basic Properties
Compound ID
E3L034747
Internal ID
BDB034747
Molecular formula
C19H21ClN6O2
Molecular weight
400.870000
Exact mass
400.141452
XLogP
2.9407
TPSA
89.3800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3388.00000000 nM
1 activity record(s) imported
InChIKey
LDVZWDYSGVDNEE-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(Cl)nc4ccnn34)ccc21
Aliases
BDBM699594 (preferred) US12110286, Example 22h (source_name) BDBM699594 (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:BDBM699594 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699594 Open - 10.7270/Q2M049Z0
PubChem CID135386207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(Cl)nc4ccnn34)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034747/BDB034747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034747/BDB034747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034747/BDB034747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034747/BDB034747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034747/BDB034747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM699594 IC50 3388 nM Low DOI: 10.7270/Q2M049Z0 1