Reaction Details Report a problem with these data
Target
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1
Ligand
BDBM50600805
Substrate
n/a
Meas. Tech.
ChEMBL_2235119 (CHEMBL5148891)
IC50
4.0±n/a nM
Citation
 Lagu, B; Wu, X; Kulkarni, S; Paul, R; Becherer, JD; Olson, L; Ravani, S; Chatzianastasiou, A; Papapetropoulos, A; Andrzejewski, S Orally Bioavailable Enzymatic Inhibitor of CD38,  J Med Chem 65:9418-9446 (2022) [PubMed] 
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:
BDBM50600805
Synonyms:
CHEMBL5178786
Type:
Small organic molecule
Emp. Form.:
C21H25N5O5
Mol. Mass.:
427.4537
SMILES:
COCCO[C@H]1CC[C@@H](CC1)NC(=O)c1cc(cc2c(c[nH]c12)[N+]([O-])=O)-n1ccnc1 |r,wU:8.11,wD:5.4,(1.21,-9.21,;1.21,-7.68,;-.13,-6.91,;-.13,-5.37,;-1.48,-4.61,;-1.48,-3.07,;-.15,-2.3,;-.15,-.76,;-1.49,.01,;-2.82,-.76,;-2.82,-2.3,;-1.49,1.55,;-.16,2.32,;1.17,1.55,;-.16,3.85,;1.18,4.64,;1.18,6.18,;-.16,6.95,;-1.49,6.18,;-2.97,6.66,;-3.88,5.41,;-2.97,4.16,;-1.49,4.64,;-3.44,8.13,;-4.95,8.45,;-2.35,9.21,;2.51,6.95,;3.91,6.33,;4.95,7.47,;4.18,8.81,;2.67,8.49,)|
Structure:
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