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BDBM50253045

E3L049965
Internal ID: BDB049965
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB049965/BDB049965.sdf
Basic Properties
Compound ID
E3L049965
Internal ID
BDB049965
Molecular formula
C20H26N6O2S
Molecular weight
414.535000
Exact mass
414.183795
XLogP
2.8152
TPSA
96.7700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 25000.00000000 nM
1 activity record(s) imported
InChIKey
RHVGGGVCGMQTKZ-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnn(C)c2)cc(C2CCN(S(=O)(=O)c3cc(C(C)C)n[nH]3)C2)n1
Aliases
BDBM50253045 (preferred) 2-methyl-4-(1-methylpyrazol-4-yl)-6-[1-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfonyl]pyrrolidin-3-yl]pyridine (source_name) BDBM50253045 (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:BDBM50253045 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50253045 Open - 10.1016/j.bmcl.2017.05.016 PMID: 28512031
PubChem CID137639466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnn(C)c2)cc(C2CCN(S(=O)(=O)c3cc(C(C)C)n[nH]3)C2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049965/BDB049965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049965/BDB049965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049965/BDB049965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049965/BDB049965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049965/BDB049965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50253045 IC50 >25000 nM Low DOI: 10.1016/j.bmcl.2017.05.016
PMID: 28512031 		1