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BDBM50098250

E3L045701
Internal ID: BDB045701
Activity data available Local docking-ready structure
Dock with Q12830
Structure
/e3_file/ligand_db/generated/BDB045701/BDB045701.sdf
Basic Properties
Compound ID
E3L045701
Internal ID
BDB045701
Molecular formula
C27H35N5O2
Molecular weight
461.610000
Exact mass
461.279075
XLogP
4.3412
TPSA
91.9300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
Kd < 100000.00000000 nM
1 activity record(s) imported
InChIKey
NRTOKNHDXZZHCJ-DNQXCXABSA-N
SMILES
Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
Aliases
BDBM50098250 (preferred) 8-[[(3R,4R)-3-(cyclohexylmethoxy)piperidin-4-yl]amino]-3-methyl-5-(5-methyl-3-pyridinyl)-1H-1,7-naphthyridin-2-one (source_name) BDBM50098250 (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:BDBM50098250 medium
; target=Nucleosome-remodeling factor subunit BPTF
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50098250 Open - 10.1021/acs.jmedchem.5b00773 PMID: 26230603
PubChem CID122181555 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045701/BDB045701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045701/BDB045701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045701/BDB045701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045701/BDB045701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045701/BDB045701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50098250 Kd <100000 nM Uncertain DOI: 10.1021/acs.jmedchem.5b00773
PMID: 26230603 		1