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BDBM50443232

E3L056407
Internal ID: BDB056407
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92793 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB056407/BDB056407.sdf
Basic Properties
Compound ID
E3L056407
Internal ID
BDB056407
Molecular formula
C18H17N5O3S
Molecular weight
383.433000
Exact mass
383.105210
XLogP
3.8940
TPSA
130.0300
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 2180.00000000 nM
3 activity record(s) imported
InChIKey
DZTGIRNXWSZBIM-QURGRASLSA-N
SMILES
Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O
Aliases
BDBM50443232 (preferred) BDBM50443232 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443232 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443232 medium
; target=CREB-binding protein
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50443232 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50443232 Open - 10.1021/jm401334s PMID: 24144283
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056407/BDB056407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056407/BDB056407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056407/BDB056407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056407/BDB056407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056407/BDB056407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50443232 Ki 2180 nM Low DOI: 10.1021/jm401334s
PMID: 24144283 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50443232 Ki 5520 nM Low DOI: 10.1021/jm401334s
PMID: 24144283 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50443232 Ki 6060 nM Low DOI: 10.1021/jm401334s
PMID: 24144283 		1