< Back to small molecule database

BDBM582190

E3L028971
Internal ID: BDB028971
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028971/BDB028971.sdf
Basic Properties
Compound ID
E3L028971
Internal ID
BDB028971
Molecular formula
C28H27ClFN7O5
Molecular weight
596.019000
Exact mass
595.174623
XLogP
2.7087
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 6
Activity summary
Kd unknown 8.18000000 nM
1 activity record(s) imported
InChIKey
LUIRYDLSVBEAGL-UHFFFAOYSA-N
SMILES
Cc1nc2c(c(-c3cc(F)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CC4CCC(C3)O4)ncc2Cl)c(=O)n1C
Aliases
BDBM582190 (preferred) BDBM582190 (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:BDBM582190 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582190 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(-c3cc(F)c(O)c(C(N)=O)c3)cn2CC(=O)Nc2cc(N3CC4CCC(C3)O4)ncc2Cl)c(=O)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028971/BDB028971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028971/BDB028971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028971/BDB028971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028971/BDB028971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028971/BDB028971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582190 Kd 8.18 nM Very high DOI: 10.7270/Q22B92WK 1