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BDBM50149917

E3L046776
Internal ID: BDB046776
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046776/BDB046776.sdf
Basic Properties
Compound ID
E3L046776
Internal ID
BDB046776
Molecular formula
C17H19N5O2
Molecular weight
325.372000
Exact mass
325.153875
XLogP
2.8872
TPSA
85.6900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 79.00000000 nM
3 activity record(s) imported
InChIKey
IALMMJCSQDGXBB-UHFFFAOYSA-N
SMILES
O=c1[nH]c(Oc2cnn(CC3CCCCC3)c2)nc2cnccc12
Aliases
BDBM50149917 (preferred) 2-[1-(cyclohexylmethyl)pyrazol-4-yl]oxy-3H-pyrido[3,4-d]pyrimidin-4-one (source_name) BDBM50149917 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P41229 KDM5C;DXS1272E;JARID1C;SMCX;XE169
Lysine-specific demethylase 5C		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50149917 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50149917 Open - 10.1021/acs.jmedchem.5b01538 PMID: 26771203
PubChem CID136053677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(Oc2cnn(CC3CCCCC3)c2)nc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046776/BDB046776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046776/BDB046776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046776/BDB046776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046776/BDB046776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046776/BDB046776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50149917 IC50 2512 nM Low DOI: 10.1021/acs.jmedchem.5b01538
PMID: 26771203 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50149917 IC50 2500 nM Low DOI: 10.1021/acs.jmedchem.5b01538
PMID: 26771203 		1
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50149917 IC50 79 nM High DOI: 10.1021/acs.jmedchem.5b01538
PMID: 26771203 		1