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BDBM50511789

E3L058489
Internal ID: BDB058489
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793 Dock with Q92794 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058489/BDB058489.sdf
Basic Properties
Compound ID
E3L058489
Internal ID
BDB058489
Molecular formula
C31H42N2S
Molecular weight
474.758000
Exact mass
474.306870
XLogP
7.7663
TPSA
24.0600
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 620.00000000 nM
5 activity record(s) imported
InChIKey
WEJUPZWNBLRNHH-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
Aliases
BDBM50511789 (preferred) 1-(4,5-Bis(4-(tert-butyl)phenyl)thiophen-2-yl)-N-(piperidin-4-ylmethyl)methanamine (source_name) BDBM50511789 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511789 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511789 medium
; target=CREB-binding protein
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511789 medium
; target=Histone acetyltransferase KAT6A
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50511789 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50511789 Open - 10.1021/acs.jmedchem.9b02164 PMID: 32314924
PubChem CID155536635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058489/BDB058489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058489/BDB058489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058489/BDB058489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058489/BDB058489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058489/BDB058489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50511789 IC50 1200 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50511789 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50511789 IC50 >50000 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511789 IC50 13500 nM Low DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50511789 IC50 620 nM Moderate DOI: 10.1021/acs.jmedchem.9b02164
PMID: 32314924 		1