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acsmedchemlett.2c00502 OICR 10525D, 29

E3L032077
Internal ID: BDB032077
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB032077/BDB032077.sdf
Basic Properties
Compound ID
E3L032077
Internal ID
BDB032077
Molecular formula
C22H17ClN6O3
Molecular weight
448.870000
Exact mass
448.105066
XLogP
2.9748
TPSA
125.8300
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 22.00000000 nM
3 activity record(s) imported
InChIKey
RLPILOIIKFLBFA-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cn(CC(=O)Nc3ccncc3Cl)c3ncn(C)c(=O)c23)cc(C#N)c1O
Aliases
BDBM648376 (preferred) acsmedchemlett.2c00502 OICR 10525D, 29 (source_name) BDBM648376 (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:BDBM648376 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM648376 Open - 10.7270/Q2M049MH PMID: 36793435
PubChem CID171034124 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cn(CC(=O)Nc3ccncc3Cl)c3ncn(C)c(=O)c23)cc(C#N)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032077/BDB032077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032077/BDB032077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032077/BDB032077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032077/BDB032077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032077/BDB032077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648376 IC50 980 nM Moderate DOI: 10.7270/Q2M049MH
PMID: 36793435 		1
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM648376 Kd 22 nM High DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records