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BDBM582129

E3L028914
Internal ID: BDB028914
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB028914/BDB028914.sdf
Basic Properties
Compound ID
E3L028914
Internal ID
BDB028914
Molecular formula
C27H26Cl2N6O5
Molecular weight
585.448000
Exact mass
584.134173
XLogP
3.3771
TPSA
144.7100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 178.00000000 nM
1 activity record(s) imported
InChIKey
XZRZBZDOIVZMQA-AWEZNQCLSA-N
SMILES
C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)ccc32)c(Cl)cn1
Aliases
BDBM582129 (preferred) 3-chloro-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-hydroxybenzamide (source_name) BDBM582129 (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:BDBM582129 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582129 Open - 10.7270/Q22B92WK
PubChem CID155222645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)ccc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028914/BDB028914.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028914/BDB028914.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028914/BDB028914.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028914/BDB028914.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028914/BDB028914.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582129 Kd 178 nM Moderate DOI: 10.7270/Q22B92WK 1