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Target
Sepiapterin reductase
Ligand
BDBM50537640
Substrate
n/a
Meas. Tech.
ChEMBL_1970294 (CHEMBL4603112)
IC50
9120±n/a nM
Citation
 Gao, H; Schneider, S; Andrews, P; Wang, K; Huang, X; Sparling, BA Virtual screening to identify potent sepiapterin reductase inhibitors. Bioorg Med Chem Lett 30:0 (2020) [PubMed]  Article 
Target
Name:
Sepiapterin reductase
Synonyms:
SPR | SPRE_HUMAN | Sepiapterin reductase (SPR)
Type:
Enzyme
Mol. Mass.:
28050.66
Organism:
Homo sapiens (Human)
Description:
P35270
Residue:
261
Sequence:
MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK
  
Inhibitor
Name:
BDBM50537640
Synonyms:
CHEMBL4637484
Type:
Small organic molecule
Emp. Form.:
C26H26ClN5O4S
Mol. Mass.:
540.034
SMILES:
Clc1cccc(c1)N(CC(=O)N[C@H]1CC[C@@H](CC1)n1c2ccccc2[nH]c1=O)S(=O)(=O)c1cccnc1 |r,wU:12.12,wD:15.19,(52.18,-10.93,;52.18,-9.39,;50.83,-8.62,;50.83,-7.08,;52.16,-6.31,;53.5,-7.08,;53.5,-8.62,;54.83,-6.31,;56.17,-7.08,;57.5,-6.3,;57.5,-4.76,;58.83,-7.08,;60.16,-6.3,;60.16,-4.76,;61.49,-3.99,;62.82,-4.76,;62.82,-6.3,;61.49,-7.07,;64.16,-4,;65.56,-4.61,;66.03,-6.08,;67.53,-6.4,;68.57,-5.25,;68.09,-3.79,;66.6,-3.48,;65.83,-2.14,;64.32,-2.46,;63.18,-1.43,;54.82,-4.76,;55.58,-3.42,;56.36,-4.75,;53.49,-4,;52.17,-4.77,;50.83,-4.01,;50.83,-2.47,;52.16,-1.69,;53.5,-2.46,)|
Structure:
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