< Back to small molecule database

BDBM582196

E3L028977
Internal ID: BDB028977
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028977/BDB028977.sdf
Basic Properties
Compound ID
E3L028977
Internal ID
BDB028977
Molecular formula
C28H29Cl2N7O5
Molecular weight
614.490000
Exact mass
613.160722
XLogP
3.4082
TPSA
157.6000
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
RAAHKMMBAKHJLZ-NRFANRHFSA-N
SMILES
CC(C)[C@@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)CCO1
Aliases
BDBM582196 (preferred) 3-chloro-5-[7-[2-[[5-chloro-2-[(2R)-2-propan-2-ylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582196 (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:BDBM582196 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582196 Open - 10.7270/Q22B92WK
PubChem CID139405595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)n(C)cnc43)c(Cl)cn2)CCO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028977/BDB028977.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028977/BDB028977.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028977/BDB028977.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028977/BDB028977.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028977/BDB028977.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582196 Kd 44 nM High DOI: 10.7270/Q22B92WK 1