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BDBM50152097

E3L046883
Internal ID: BDB046883
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046883/BDB046883.sdf
Basic Properties
Compound ID
E3L046883
Internal ID
BDB046883
Molecular formula
C20H19FN6O
Molecular weight
378.411000
Exact mass
378.160437
XLogP
2.3174
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 78.00000000 nM
1 activity record(s) imported
InChIKey
NLGUSOLKPNWPKR-UHFFFAOYSA-N
SMILES
CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1
Aliases
BDBM50152097 (preferred) 8-[4-[2-[(4-Fluorophenyl)methyl-Methyl-Amino]ethyl]pyrazol-1-Yl]-3~{h}-Pyrido[3,4-D]pyrimidin-4-One (source_name) BDBM50152097 (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:BDBM50152097 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50152097 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID135567108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046883/BDB046883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046883/BDB046883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046883/BDB046883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046883/BDB046883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046883/BDB046883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50152097 IC50 78 nM High DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1