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BDBM50098311

E3L045703
Internal ID: BDB045703
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB045703/BDB045703.sdf
Basic Properties
Compound ID
E3L045703
Internal ID
BDB045703
Molecular formula
C27H35N5O4S
Molecular weight
525.675000
Exact mass
525.240976
XLogP
2.9279
TPSA
117.2800
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
Kd < 100000.00000000 nM
2 activity record(s) imported
InChIKey
BTTCKSLDCMBUAH-DNQXCXABSA-N
SMILES
Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
Aliases
BDBM50098311 (preferred) 8-[[(3R,4R)-3-[(1,1-dioxothian-4-yl)methoxy]-1-methylpiperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one (source_name) BDBM50098311 (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:BDBM50098311 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50098311 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50098311 Open - 10.1021/acs.jmedchem.5b00773 PMID: 26230603
PubChem CID122181572 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045703/BDB045703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045703/BDB045703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045703/BDB045703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045703/BDB045703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045703/BDB045703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50098311 Kd <100000 nM Uncertain DOI: 10.1021/acs.jmedchem.5b00773
PMID: 26230603 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50098311 Kd <100000 nM Uncertain DOI: 10.1021/acs.jmedchem.5b00773
PMID: 26230603 		1