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BDBM582157

E3L028941
Internal ID: BDB028941
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028941/BDB028941.sdf
Basic Properties
Compound ID
E3L028941
Internal ID
BDB028941
Molecular formula
C26H25Cl2N7O5
Molecular weight
586.436000
Exact mass
585.129422
XLogP
3.1502
TPSA
168.4600
HBA / HBD
8 / 4
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
CSOOVJVAJMEGAN-BETUJISGSA-N
SMILES
C[C@@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)[nH]cnc43)c(Cl)cn2)C[C@H](C)O1
Aliases
BDBM582157 (preferred) 3-chloro-5-[7-[2-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582157 (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:BDBM582157 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582157 Open - 10.7270/Q22B92WK
PubChem CID155222737 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(NC(=O)Cn3cc(-c4cc(Cl)c(O)c(C(N)=O)c4)c4c(=O)[nH]cnc43)c(Cl)cn2)C[C@H](C)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028941/BDB028941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028941/BDB028941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028941/BDB028941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028941/BDB028941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028941/BDB028941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582157 Kd 15 nM High DOI: 10.7270/Q22B92WK 1