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BDBM582231

E3L029011
Internal ID: BDB029011
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029011/BDB029011.sdf
Basic Properties
Compound ID
E3L029011
Internal ID
BDB029011
Molecular formula
C27H28Cl2N8O4
Molecular weight
599.479000
Exact mass
598.161057
XLogP
2.6873
TPSA
151.6100
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 11.00000000 nM
4 activity record(s) imported
InChIKey
FRJRUCNOMGJHID-AWEZNQCLSA-N
SMILES
C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
Aliases
BDBM582231 (preferred) 3-chloro-5-[7-[2-[[5-chloro-2-[(2S)-2,4-dimethylpiperazin-1-yl]-4-pyridinyl]amino]-2-oxoethyl]-3-methyl-4-oxopyrrolo[2,3-d]pyrimidin-5-yl]-2-hydroxybenzamide (source_name) BDBM582231 (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:BDBM582231 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582231 Open - 10.7270/Q2M049MH; 10.7270/Q22B92WK PMID: 36793435
PubChem CID155222532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029011/BDB029011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029011/BDB029011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029011/BDB029011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029011/BDB029011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029011/BDB029011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582231 Kd 28 nM High DOI: 10.7270/Q22B92WK 1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582231 Kd 11 nM High DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582231 Kd 14 nM High DOI: 10.7270/Q22B92WK 1