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BDBM582233

E3L029013
Internal ID: BDB029013
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029013/BDB029013.sdf
Basic Properties
Compound ID
E3L029013
Internal ID
BDB029013
Molecular formula
C26H23Cl2N7O5
Molecular weight
584.420000
Exact mass
583.113772
XLogP
2.9042
TPSA
168.4600
HBA / HBD
8 / 4
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
Kd unknown 5.01000000 nM
1 activity record(s) imported
InChIKey
ORGFGFRCFYTRRK-UHFFFAOYSA-N
SMILES
NC(=O)c1cc(-c2cn(CC(=O)Nc3cc(N4CC5CCC(C4)O5)ncc3Cl)c3nc[nH]c(=O)c23)cc(Cl)c1O
Aliases
BDBM582233 (preferred) 3-chloro-5-[7-[2-[[5-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]amino]-2-oxoethyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582233 (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:BDBM582233 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582233 Open - 10.7270/Q22B92WK
PubChem CID155222648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cc(-c2cn(CC(=O)Nc3cc(N4CC5CCC(C4)O5)ncc3Cl)c3nc[nH]c(=O)c23)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029013/BDB029013.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029013/BDB029013.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029013/BDB029013.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029013/BDB029013.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029013/BDB029013.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582233 Kd 5.01 nM Very high DOI: 10.7270/Q22B92WK 1