BDBM50503604 Naldemedine::S-297995

SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC(C(=O)NC(C)(C)c1nc(no1)-c1ccccc1)=C2O)ccc3O

InChI Key InChIKey=AXQACEQYCPKDMV-RZAWKFBISA-N

Data  2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50503604   

TargetDelta-type opioid receptor(Homo sapiens (Human))
Shionogi Co., Ltd.

Curated by ChEMBL
LigandPNGBDBM50503604(Naldemedine | S-297995)
Show SMILES CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O)c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1
Affinity DataKi:  0.910nMAssay Description:Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cellsMore data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
Shionogi Co., Ltd.

Curated by ChEMBL
LigandPNGBDBM50503604(Naldemedine | S-297995)
Show SMILES CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O)c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1
Affinity DataKi:  1.10nMAssay Description:Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cellsMore data for this Ligand-Target Pair