< Back to small molecule database

BDBM582240

E3L029020
Internal ID: BDB029020
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029020/BDB029020.sdf
Basic Properties
Compound ID
E3L029020
Internal ID
BDB029020
Molecular formula
C27H26ClF2N7O5
Molecular weight
601.998000
Exact mass
601.165201
XLogP
2.7053
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 77.00000000 nM
1 activity record(s) imported
InChIKey
ITLCSRVDDRTLFM-LBPRGKRZSA-N
SMILES
Cc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCOC[C@@H]3C)ncc2Cl)c(=O)n1C
Aliases
BDBM582240 (preferred) BDBM582240 (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:BDBM582240 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582240 Open - 10.7270/Q22B92WK
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCOC[C@@H]3C)ncc2Cl)c(=O)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029020/BDB029020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029020/BDB029020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029020/BDB029020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029020/BDB029020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029020/BDB029020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582240 Kd 77 nM High DOI: 10.7270/Q22B92WK 1