31 SMILES Strings for FKBP12A/mTOR
Compound Name
SMILES String
CC(C)(O)c1ccc(cn1)-c1cnc2NC(=O)CN(CC3CCOCC3)c2n1
CC(C)(O)c1ccc(cn1)-c1cnc2NC(=O)CN(CCC3CCOCC3)c2n1
CC(C)(O)c1ccc(cn1)-c1cnc2NCC(=O)N(CC3CCOCC3)c2n1
CC(C)(O)c1ccc(cn1)-c1cnc2NCC(=O)N(CCC3CCOCC3)c2n1
CC(C)N1C(=O)CNc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1
CC(C)S(=O)(=O)N1Cc2nc(nc(N3CCOCC3C)c2C1)-c1c[nH]c2ccccc12
CCN(CC)CCNC(=O)Nc1nc2ccc(cc2s1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1
CCN1C(=O)CNc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1
CCN1CC(=O)Nc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1
CN(C)c1ccc(cc1)C(=O)Nc1cccc(NC(=O)COc2ccc3c(c2)occc3=O)c1
COCCN1C(=O)CNc2ncc(nc12)-c1ccc(nc1)C(C)(C)O
COCCN1C(=O)CNc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1
COCCN1CC(=O)Nc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1
CO[C@@H]1CC[C@H](CN2C(=O)CNc3ncc(nc23)-c2ccc(nc2C)-c2nc[nH]n2)CC1 |r,wD:5.5,2.1,(6.68,7.38,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;3.73,1.38,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.35,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-8.02,3.85,;-8.16,5.37,;-9.66,5.69,;-10.43,4.36,;-9.4,3.21,;2.68,5.39,;4.01,6.15,)|
CO[C@H]1CC[C@@H](CC1)N1C(=O)CNc2ncc(nc12)-c1ccc(nc1)C(C)(C)O |r,wU:2.1,wD:5.8,(2.39,-8.32,;1.33,-7.7,;1.33,-6.16,;-.01,-5.39,;-0,-3.85,;1.33,-3.08,;2.66,-3.85,;2.66,-5.39,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,;2.66,.77,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;-4.01,-1.54,;-4.01,-3.08,;-5.35,-3.85,;-6.68,-3.08,;-6.68,-1.54,;-5.35,-.77,;-8.02,-3.85,;-9.08,-3.23,;-9.08,-4.47,;-8.02,-5.08,)|
CO[C@H]1CC[C@@H](CC1)N1C(=O)CNc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1 |r,wU:5.8,wD:2.1,(2.39,8.32,;1.33,7.7,;1.33,6.16,;-.01,5.39,;-0,3.85,;1.33,3.08,;2.66,3.85,;2.66,5.39,;1.33,1.54,;2.66,.77,;3.73,1.38,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.35,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-8.02,3.85,;-8.16,5.37,;-9.66,5.69,;-10.43,4.36,;-9.4,3.21,)|
CO[C@H]1CC[C@@H](CC1)N1CC(=O)Nc2ncc(nc12)-c1ccc(nc1)C(C)(C)O |r,wU:5.8,wD:2.1,(2.39,8.32,;1.33,7.7,;1.33,6.16,;-.01,5.39,;-0,3.85,;1.33,3.08,;2.66,3.85,;2.66,5.39,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-4.01,3.08,;-5.35,3.85,;-6.68,3.08,;-6.68,1.54,;-5.35,.77,;-8.02,3.85,;-9.08,3.23,;-9.08,4.47,;-8.02,5.08,)|
CO[C@H]1CC[C@@H](CC1)N1CC(=O)Nc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1 |r,wU:5.8,wD:2.1,(2.39,8.32,;1.33,7.7,;1.33,6.16,;-.01,5.39,;-0,3.85,;1.33,3.08,;2.66,3.85,;2.66,5.39,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.35,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-8.02,3.85,;-8.16,5.37,;-9.66,5.69,;-10.43,4.36,;-9.4,3.21,)|
CO[C@H]1CC[C@H](CC1)N1CC(=O)Nc2ncc(nc12)-c1ccc(nc1)C(C)(C)O |r,wD:2.1,5.8,(-2.38,8.32,;-1.32,7.7,;-1.32,6.16,;-2.65,5.39,;-2.66,3.85,;-1.33,3.08,;.01,3.84,;.01,5.38,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;,.77,;4,1.54,;3.99,3.08,;5.33,3.85,;6.66,3.08,;6.66,1.54,;5.33,.77,;7.99,3.86,;9.06,3.24,;9.06,4.47,;7.99,5.09,)|
CO[C@H]1CC[C@H](CC1)N1CC(=O)Nc2ncc(nc12)-c1ccc(nc1C)-c1nc[nH]n1 |r,wU:5.8,2.1,(2.39,8.32,;1.33,7.7,;1.33,6.16,;2.66,5.39,;2.66,3.85,;1.33,3.08,;-0,3.85,;-.01,5.39,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.35,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-8.02,3.85,;-8.16,5.37,;-9.66,5.69,;-10.43,4.36,;-9.4,3.21,)|
CO[C@H]1CC[C@H](CN2C(=O)CNc3ncc(nc23)-c2ccc(nc2C)-c2nc[nH]n2)CC1 |r,wU:2.1,wD:5.5,(6.68,7.38,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;3.73,1.38,;2.66,-.77,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-5.35,.77,;-6.68,1.54,;-6.68,3.08,;-5.35,3.85,;-4.01,3.08,;-2.95,3.7,;-8.02,3.85,;-8.16,5.37,;-9.66,5.69,;-10.43,4.36,;-9.4,3.21,;2.68,5.39,;4.01,6.15,)|
CO[C@H]1CC[C@H](CN2CC(=O)Nc3ncc(nc23)-c2ccc(nc2)C(C)(C)O)CC1 |r,wU:2.1,wD:5.5,(6.68,7.38,;6.68,6.15,;5.34,5.38,;5.34,3.84,;4,3.07,;2.67,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;-4.01,1.54,;-4.01,3.08,;-5.35,3.85,;-6.68,3.08,;-6.68,1.54,;-5.35,.77,;-8.02,3.85,;-9.08,3.23,;-9.08,4.47,;-8.02,5.08,;2.68,5.39,;4.01,6.15,)|
Cc1nc(ccc1-c1cnc2NC(=O)CN(CCC3CCOCC3)c2n1)-c1nc[nH]n1
Cc1nc(ccc1-c1cnc2NCC(=O)N(C3CCOCC3)c2n1)-c1nc[nH]n1
Cc1nc(ccc1-c1cnc2NCC(=O)N(CC3CCOCC3)c2n1)-c1nc[nH]n1
Cc1nc(ccc1-c1cnc2NCC(=O)N(CCC3CCOCC3)c2n1)-c1nc[nH]n1
Cc1nc(ccc1-c1cnc2NCC(=O)N(CCN3CCOCC3)c2n1)-c1nc[nH]n1
Cc1nc(ccc1-c1cnc2NCC(=O)N([C@@H]3CC[C@H](O)CC3)c2n1)-c1nc[nH]n1 |r,wU:16.16,19.20,(-2.95,3.7,;-4.01,3.08,;-5.35,3.85,;-6.68,3.08,;-6.68,1.54,;-5.35,.77,;-4.01,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.66,3.85,;2.66,5.39,;1.33,6.16,;1.32,7.39,;-.01,5.39,;-0,3.85,;,.77,;-1.33,1.54,;-8.02,3.85,;-8.16,5.37,;-9.66,5.69,;-10.43,4.36,;-9.4,3.21,)|
Cc1nc(ccc1-c1cnc2NCC(=O)N([C@H]3CC[C@H](O)CC3)c2n1)-c1nc[nH]n1 |r,wU:16.16,wD:19.20,(-2.95,3.7,;-4.01,3.08,;-5.35,3.85,;-6.68,3.08,;-6.68,1.54,;-5.35,.77,;-4.01,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;-0,3.85,;-.01,5.39,;1.33,6.16,;1.32,7.39,;2.66,5.39,;2.66,3.85,;,.77,;-1.33,1.54,;-8.02,3.85,;-8.16,5.37,;-9.66,5.69,;-10.43,4.36,;-9.4,3.21,)|
Cn1c2cnc3ccc(cc3c2n(-c2ccc(cc2)C(C)(C)C#N)c1=O)-c1cnc2ccccc2c1
Nc1ccc(cn1)-c1ccc2ncc3ncc(=O)n(C4CCN(CC#N)CC4)c3c2c1