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BDBM50520229

E3L059021
Internal ID: BDB059021
Activity data available Local docking-ready structure
Dock with P41182
Structure
/e3_file/ligand_db/generated/BDB059021/BDB059021.sdf
Basic Properties
Compound ID
E3L059021
Internal ID
BDB059021
Molecular formula
C29H31FN6O3S
Molecular weight
562.671000
Exact mass
562.216238
XLogP
5.5439
TPSA
100.6400
HBA / HBD
9 / 3
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 2460.00000000 nM
1 activity record(s) imported
InChIKey
XMZAOMNLYKBGRA-HDICACEKSA-N
SMILES
COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2OC)s1
Aliases
BDBM50520229 (preferred) N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methoxyphenyl)thiophene-2-carboxamide (source_name) BDBM50520229 (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:BDBM50520229 medium
; target=B-cell lymphoma 6 protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50520229 Open - 10.1021/acs.jmedchem.9b01618 PMID: 31895575
PubChem CID155537417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2OC)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059021/BDB059021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059021/BDB059021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059021/BDB059021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059021/BDB059021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059021/BDB059021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
B-cell lymphoma 6 protein
P41182
E3 ligase component 		BindingDB:BDBM50520229 IC50 2460 nM Low DOI: 10.1021/acs.jmedchem.9b01618
PMID: 31895575 		1