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BDBM50153096

E3L046903
Internal ID: BDB046903
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046903/BDB046903.sdf
Basic Properties
Compound ID
E3L046903
Internal ID
BDB046903
Molecular formula
C22H21N7O
Molecular weight
399.458000
Exact mass
399.180758
XLogP
2.4401
TPSA
103.4900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 64.00000000 nM
1 activity record(s) imported
InChIKey
INPKYGJHWGXUDF-UHFFFAOYSA-N
SMILES
CN(CCCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1
Aliases
BDBM50153096 (preferred) 4-[[methyl-[3-[1-(4-oxo-3H-pyrido[3,4-d]pyrimidin-8-yl)pyrazol-4-yl]propyl]amino]methyl]benzonitrile (source_name) BDBM50153096 (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:BDBM50153096 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153096 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID137175002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046903/BDB046903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046903/BDB046903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046903/BDB046903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046903/BDB046903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046903/BDB046903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153096 IC50 64 nM High DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1