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BDBM50098305

E3L045702
Internal ID: BDB045702
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB045702/BDB045702.sdf
Basic Properties
Compound ID
E3L045702
Internal ID
BDB045702
Molecular formula
C27H34N4O4S
Molecular weight
510.660000
Exact mass
510.230077
XLogP
3.1907
TPSA
113.1800
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
Kd < 100000.00000000 nM
2 activity record(s) imported
InChIKey
KXXIBIBXJMYWNL-ILBGXUMGSA-N
SMILES
Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
Aliases
BDBM50098305 (preferred) 8-[[(3r,4r)-3-[[1,1-Bis(Oxidanylidene)thian-4-Yl]methoxy]piperidin-4-Yl]amino]-3-Methyl-5-(5-Methylpyridin-3-Yl)-1h-Quinolin-2-One (source_name) BDBM50098305 (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:BDBM50098305 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50098305 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50098305 Open - 10.1021/acs.jmedchem.5b00773 PMID: 26230603
PubChem CID91826679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncc(-c2ccc(N[C@@H]3CCNC[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/BDB045702/BDB045702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045702/BDB045702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045702/BDB045702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045702/BDB045702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045702/BDB045702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50098305 Kd <100000 nM Uncertain DOI: 10.1021/acs.jmedchem.5b00773
PMID: 26230603 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50098305 Kd <100000 nM Uncertain DOI: 10.1021/acs.jmedchem.5b00773
PMID: 26230603 		1