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Mivebresib

E3L010098
Internal ID: BDB010098
Activity data available Local docking-ready structure
Dock with O15164 Dock with Q09472 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB010098/BDB010098.sdf
Basic Properties
Compound ID
E3L010098
Internal ID
BDB010098
Molecular formula
C22H19F2N3O4S
Molecular weight
459.474000
Exact mass
459.106434
XLogP
4.3657
TPSA
93.1900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 63.00000000 nM
4 activity record(s) imported
InChIKey
RDONXGFGWSSFMY-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
Aliases
BDBM220447 (preferred) Mivebresib (source_name) BDBM220447 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM220447 medium
; target=Transcription intermediary factor 1-alpha
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM220447 medium
; target=Histone acetyltransferase p300
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM220447 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM220447 Open - 10.1021/acs.jmedchem.7b00746; 10.1021/acs.jmedchem.9b01784 PMID: 28949521; 32208600
PubChem CID71600087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010098/BDB010098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010098/BDB010098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010098/BDB010098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010098/BDB010098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010098/BDB010098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM220447 Kd >1000 nM Moderate DOI: 10.1021/acs.jmedchem.7b00746
PMID: 28949521 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM220447 IC50 63 nM High DOI: 10.1021/acs.jmedchem.9b01784
PMID: 32208600 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM220447 Kd 87 nM High DOI: 10.1021/acs.jmedchem.7b00746
PMID: 28949521 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM220447 Kd >1000 nM Moderate DOI: 10.1021/acs.jmedchem.7b00746
PMID: 28949521 		1