Reaction Details Report a problem with these data
Target
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1
Ligand
BDBM50580354
Substrate
n/a
Meas. Tech.
ChEMBL_2148141 (CHEMBL5032487)
IC50
4.2±n/a nM
Citation
 Blass, BE Cyclic ADP Ribose Hydrolase (CD38) Inhibitors. ACS Med Chem Lett 13:13-14 (2022) [PubMed]  Article 
Target
Name:
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1
Synonyms:
CD38 | CD38_HUMAN | Lymphocyte differentiation antigen CD38
Type:
PROTEIN
Mol. Mass.:
34333.62
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1509931
Residue:
300
Sequence:
MANCEFSPVSGDKPCCRLSRRAQLCLGVSILVLILVVVLAVVVPRWRQQWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFISKHPCNITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFNTSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVVHVMLNGSRSKIFDKNSTFGSVEVHNLQPEKVQTLEAWVIHGGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPEDSSCTSEI
  
Inhibitor
Name:
BDBM50580354
Synonyms:
CHEMBL5076763
Type:
Small organic molecule
Emp. Form.:
C21H27N7O3
Mol. Mass.:
425.4842
SMILES:
COCCO[C@H]1CC[C@@H](CC1)NC(=O)c1cc(nc(n1)-n1ccnc1)-c1cnn(C)c1 |r,wU:8.11,wD:5.4,(24.41,-42.35,;23.08,-41.58,;21.74,-42.35,;20.41,-41.57,;19.07,-42.34,;17.74,-41.57,;17.74,-40.03,;16.41,-39.25,;15.08,-40.03,;15.08,-41.57,;16.41,-42.33,;13.74,-39.26,;12.41,-40.03,;12.42,-41.58,;11.07,-39.27,;9.75,-40.05,;8.42,-39.29,;8.41,-37.74,;9.74,-36.96,;11.08,-37.73,;9.74,-35.42,;8.5,-34.52,;8.97,-33.05,;10.51,-33.05,;10.98,-34.51,;7.08,-40.07,;6.93,-41.6,;5.43,-41.94,;4.64,-40.61,;3.11,-40.46,;5.67,-39.45,)|
Structure:
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