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BDBM582130

E3L028915
Internal ID: BDB028915
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028915/BDB028915.sdf
Basic Properties
Compound ID
E3L028915
Internal ID
BDB028915
Molecular formula
C28H29ClN6O5
Molecular weight
565.030000
Exact mass
564.188796
XLogP
3.0321
TPSA
144.7100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 3270.00000000 nM
1 activity record(s) imported
InChIKey
FAJJYDQLZUXZQG-INIZCTEOSA-N
SMILES
Cc1cc(-c2cn(CC(=O)Nc3cc(N4CCOC[C@@H]4C)ncc3Cl)c3ccn(C)c(=O)c23)cc(C(N)=O)c1O
Aliases
BDBM582130 (preferred) 5-[1-[2-[[5-chloro-2-[(3S)-3-methylmorpholin-4-yl]-4-pyridinyl]amino]-2-oxoethyl]-5-methyl-4-oxopyrrolo[3,2-c]pyridin-3-yl]-2-hydroxy-3-methylbenzamide (source_name) BDBM582130 (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:BDBM582130 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582130 Open - 10.7270/Q22B92WK
PubChem CID155222579 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cn(CC(=O)Nc3cc(N4CCOC[C@@H]4C)ncc3Cl)c3ccn(C)c(=O)c23)cc(C(N)=O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028915/BDB028915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028915/BDB028915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028915/BDB028915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028915/BDB028915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028915/BDB028915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582130 Kd 3270 nM Low DOI: 10.7270/Q22B92WK 1