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BDBM50153092

E3L046899
Internal ID: BDB046899
Activity data available Local docking-ready structure
Dock with P41229
Structure
/e3_file/ligand_db/generated/BDB046899/BDB046899.sdf
Basic Properties
Compound ID
E3L046899
Internal ID
BDB046899
Molecular formula
C23H22Cl2N6O
Molecular weight
469.376000
Exact mass
468.123215
XLogP
4.2327
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 51.00000000 nM
1 activity record(s) imported
InChIKey
RLRGPZGIQMEBLC-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12
Aliases
BDBM50153092 (preferred) 8-[4-[2-[4-[3,5-Bis(Chloranyl)phenyl]piperidin-1-Yl]ethyl]pyrazol-1-Yl]-3~{h}-Pyrido[3,4-D]pyrimidin-4-One (source_name) BDBM50153092 (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:BDBM50153092 medium
; target=Lysine-specific demethylase 5C
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50153092 Open - 10.1021/acs.jmedchem.5b01635 PMID: 26741168
PubChem CID135567115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046899/BDB046899.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046899/BDB046899.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046899/BDB046899.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046899/BDB046899.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046899/BDB046899.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5C
P41229
E3 ligase component 		BindingDB:BDBM50153092 IC50 51 nM High DOI: 10.1021/acs.jmedchem.5b01635
PMID: 26741168 		1