Shoichet Laboratory

Aggregators

These compounds are known to form aggregates:

NameSmile stringReference
IndirubinO=C/1Nc2ccccc2C1=C/3Nc4ccccc4C3=OSeidler et. al., 2003
2_17Oc1c(N=Nc2ccc(Br)cc2S(=O)(=O)[O-])c(cc3cc(c(N=Nc4c c(Br)cc4S(=O)(=O)[O-])c(O)c13)S(=O)(=O)[O-])S(=O)(=O)[O-]Seidler et. al., 2003
1_13_2Nc1c(N=Nc2ccc(cc2)c3ccc(N=Nc4cc(c5ccccc5c4N)S(=O)( O)[O-])cc3)cc(c6ccccc16)S(=O)(=O)[O-]Seidler et. al., 2003
1_08[O-]C(=O)c1ccccc1C(=C2C=C(I)C(=O)C(=C2)I)c3cc(I)c( O-])c(I)c3Seidler et. al., 2003
1_07Oc1cc(c2ccccc2c1N=Nc3ccc4ccccc4c3O)S(=O)(=O)[O-]Seidler et. al., 2003
1_06Oc1ccc2ccccc2c1N=Nc3c(O)cc(c4ccccc34)S(=O)(=O)[O-]Seidler et. al., 2003
1_04Oc1ccccc1C=NNC(=O)C(=O)NN=Cc2ccccc2OSeidler et. al., 2003
2_19CCCCCCC(Oc1ccc(cc1)S(=O)(=O)c2ccc(OCc3ccccc3)cc2)C =O)OSeidler et. al., 2003
2_18_3OC(=O)COc1ccc(N=Nc2ccc3cc(Br)ccc3c2O)cc1Seidler et. al., 2003
2_06Cc1ccc(cc1)c2cc(cc(n2)c3ccc4ccccc4c3)C(=O)OSeidler et. al., 2003
2_05CC(C)CC(Oc1ccc(OC(=O)c2cc(nc(c2)c3ccc(Cl)cc3)c4ccc Cl)cc4)cc1)C(=O)OSeidler et. al., 2003
2_04CCCCc1ccc(cc1)c2cc(cc(n2)c3ccc(Cl)cc3)C(=O)OSeidler et. al., 2003
2_03OC(=O)c1cc(nc(c1)c2ccc(cc2)c3ccccc3)c4ccc(Cl)cc4Seidler et. al., 2003
2_02CC(C)(C)c1ccc(cc1)c2cc(cc(n2)c3ccc(Cl)c(Cl)c3)C(=O OSeidler et. al., 2003
2_01OC(=O)c1cc(nc(c1)c2ccc(Sc3ccc(Cl)cc3)cc2)c4ccc(Cl) c4Seidler et. al., 2003
SulconazoleClc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1Seidler et. al., 2003
RottlerinCC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(C(=O)/C=C/c3ccccc3) 4OC(C)(C)C=Cc4c2O)c1OSeidler et. al., 2003
Ro318220Cn1cc(C2=C(C(=O)NC2=O)c3cn(CCCSC(=N)N)c4ccccc34)c5 cccc15Seidler et. al., 2003
NicardipineCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O) CCN(C)Cc3ccccc3)CSeidler et. al., 2003
MiconazoleClc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1Seidler et. al., 2003
K252cO=C1NCc2c1c3c4ccccc4[nH]c3c5[nH]c6ccccc6c25Seidler et. al., 2003
IndigoO=C1/C(=C/2Nc3ccccc3C2=O)/Nc4ccccc14Seidler et. al., 2003
EconazoleClc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1Seidler et. al., 2003
ClotrimazoleClc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4Seidler et. al., 2003
Bisindolylmalemide_iCN(C)CCCn1cc(C2=C(C(=O)NC2=O)c3cn(C)c4ccccc34)c5cc cc15Seidler et. al., 2003
Benzyl_benzoateO=C(OCc1ccccc1)c2ccccc2Seidler et. al., 2003
2_20C1CNCC(C1)C=C2c3ccccc3c4ccccc24Seidler et. al., 2003
2_16Cc1cc(Cl)cc2S/C(=C/3Sc4cc(Cl)cc(C)c4C3=O)/C(=O)c21Seidler et. al., 2003
2_15Oc1ccc(N=Nc2cccc(Br)c2)cc1Seidler et. al., 2003
2_14Clc1ccc2sc(Sc3nnc(NC(=O)c4cccs4)s3)nc2c1Seidler et. al., 2003
2_13Oc1c(/C=C2/C(=O)Nc3ccccc23)ccc4CCCCc14Seidler et. al., 2003
2_11CC(C)(C)c1cc(/C=C2/C(=O)Nc3ncccc23)cc(c1O)C(C)(C)CSeidler et. al., 2003
2_10O=C/1Nc2ccccc2C1=Cc3ccc(s3)c4cccs4Seidler et. al., 2003
2_08COc1ccc2C3CCC4(C)C(CCC4C3CCc2c1)NCCCc5ccccc5Seidler et. al., 2003
2_07COc1ccc2C3CCC4(C)C(CCC4C3CCc2c1)NCCNc5ccc(cn5)[N+] =O)[O-]Seidler et. al., 2003
1_12Oc1ccc(cc1O)c2csc(Nc3ccc(F)cc3F)n2Seidler et. al., 2003
1_11[O-][N+](=O)c1ccc(NN2C(=O)C3C(C2=O)C4(Cl)C(=C(Cl)C (Cl)C4(Cl)Cl)Cl)c(c1)[N+](=O)[O-]Seidler et. al., 2003
1_10CC(C)c1ccc(/C=C2/C(=O)Nc3ccccc23)cc1Seidler et. al., 2003
1_09C.[O-]c1c(I)cc2c(Oc3c(I)c([O-])c(I)cc3C42OC(=O)c5c c(Cl)c(Cl)c(Cl)c5Cl)c1ISeidler et. al., 2003
1_05Cc1cc(Cl)cc2S/C(=C3/Sc4cc(Cl)cc(C)c4C3=O)/C(=O)c21Seidler et. al., 2003
1_03O=C1O/C(=CNc2ccc(Oc3ccccc3)cc2)/c4ccccc14Seidler et. al., 2003
1_02Oc1ccc(N=Nc2ccc(Br)cc2)cc1Seidler et. al., 2003
1_01Clc1ccc2sc(Sc3nnc(NC(=O)c4ccc(Cl)c(Cl)c4)s3)nc2c1Seidler et. al., 2003
2_09COC1CC[C@]2(C)[C@H](CCC3C4CC[C@@H](NCCN)[C@]4(C)C[ @@H](O)C32)C1Seidler et. al., 2003
2_12CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc23)cc1Seidler et. al., 2003
DelavirdineCC(C)Nc1ccnc(c1)N2CCN(CC2)C(=O)C3Cc4cc(NS(=O)(=O)C ccc4N3Seidler et. al., 2003
QuercetinOc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3Seidler et. al., 2003
U0126N/C(=C(/C#N)C(=C(/N)Sc1ccccc1N)C#N)/Sc2ccccc2NSeidler et. al., 2003

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