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BDBM582448

E3L029222
Internal ID: BDB029222
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB029222/BDB029222.sdf
Basic Properties
Compound ID
E3L029222
Internal ID
BDB029222
Molecular formula
C28H28ClF3N8O5
Molecular weight
649.030000
Exact mass
648.182328
XLogP
2.4598
TPSA
160.8400
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
45 / 5
Activity summary
Kd unknown 88.00000000 nM
3 activity record(s) imported
InChIKey
YAULVJSIQRRWRW-LBPRGKRZSA-N
SMILES
COc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
Aliases
BDBM582448 (preferred) BDBM582448 (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:BDBM582448 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM582448 Open - 10.7270/Q2M049MH; 10.7270/Q22B92WK PMID: 36793435
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc2c(c(-c3cc(C(N)=O)c(O)c(F)c3F)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029222/BDB029222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029222/BDB029222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029222/BDB029222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029222/BDB029222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029222/BDB029222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582448 Kd 88 nM High DOI: 10.7270/Q2M049MH
PMID: 36793435 		2 source records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM582448 Kd 88 nM High DOI: 10.7270/Q22B92WK 1