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BDBM50158819

E3L047083
Internal ID: BDB047083
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047083/BDB047083.sdf
Basic Properties
Compound ID
E3L047083
Internal ID
BDB047083
Molecular formula
C16H18N6O4S
Molecular weight
390.425000
Exact mass
390.111024
XLogP
1.3157
TPSA
123.3300
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
DQKJPEFRHKBNRV-NSHDSACASA-N
SMILES
CCS(=O)(=O)N1CC[C@H](n2cc(Oc3nc(O)c4ccncc4n3)cn2)C1
Aliases
BDBM50158819 (preferred) 2-({1-[(3S)-1-(ethanesulfonyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl}oxy)pyrido[3,4-d]pyrimidin-4-ol (source_name) BDBM50158819 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50158819 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158819 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID136048748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)N1CC[C@H](n2cc(Oc3nc(O)c4ccncc4n3)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047083/BDB047083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047083/BDB047083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047083/BDB047083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047083/BDB047083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047083/BDB047083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158819 IC50 <100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1