Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) with all data for entry = 50032131
TargetIndoleamine 2,3-dioxygenase 1(Homo sapiens (Human))
University of California

Curated by ChEMBL
LigandPNGBDBM50324701(CHEMBL1221472 | Exiguamine A)
Show SMILES CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c(CC[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O
Show InChI InChI=1S/C25H25N5O6/c1-28-23(34)25(29(2)24(28)35)18-17(21(33)19-15(20(18)32)11(5-7-26)10-27-19)16-12-6-8-30(3,4)13(12)9-14(31)22(16)36-25/h9-10H,5-8,26H2,1-4H3,(H-,27,31,32,33)/p+1/t25-/m1/s1
Affinity DataKi:  41nMAssay Description:Inhibition of human recombinant indoleamine-2,3-dioxygenaseMore data for this Ligand-Target Pair
TargetIndoleamine 2,3-dioxygenase 1(Homo sapiens (Human))
University of California

Curated by ChEMBL
LigandPNGBDBM50324699(CHEMBL1221473 | Seco-exiguamine)
Show SMILES CN(C)CCc1ccc(O)c(O)c1C1=C(c2c(O)n(C)c(=O)n2C)C(=O)c2c(CCN)c[nH]c2C1=O
Show InChI InChI=1S/C25H29N5O6/c1-28(2)10-8-12-5-6-14(31)21(32)15(12)17-18(20-24(35)30(4)25(36)29(20)3)22(33)16-13(7-9-26)11-27-19(16)23(17)34/h5-6,11,27,31-32,35H,7-10,26H2,1-4H3
Affinity DataKi:  80nMAssay Description:Inhibition of human recombinant indoleamine-2,3-dioxygenaseMore data for this Ligand-Target Pair
TargetIndoleamine 2,3-dioxygenase 1(Homo sapiens (Human))
University of California

Curated by ChEMBL
LigandPNGBDBM50324700(CHEMBL1221412 | Exiguamine B)
Show SMILES CN1C(=O)N(C)[C@]2(Oc3c(O)cc4c([C@H](O)C[N+]4(C)C)c3C3=C2C(=O)c2c(CCN)c[nH]c2C3=O)C1=O
Show InChI InChI=1S/C25H25N5O7/c1-28-23(35)25(29(2)24(28)36)18-17(21(34)19-14(20(18)33)10(5-6-26)8-27-19)16-15-11(7-12(31)22(16)37-25)30(3,4)9-13(15)32/h7-8,13,32H,5-6,9,26H2,1-4H3,(H-,27,31,33,34)/p+1/t13-,25-/m1/s1
Affinity DataKi:  80nMAssay Description:Inhibition of human recombinant indoleamine-2,3-dioxygenaseMore data for this Ligand-Target Pair