These compounds are known to bind to T4 lysozme L99A/M102Q:
| Name | Smile string | dTM [°C] | Kd [µM] | PDB | Reference |
|---|
| (2-THIENYLTHIO)ACETONE | CC(=O)CSc1cccs1 | nd | nd | - | Wei et. al., 2002 | | 1,2-BENZISOXAZOLE | c1noc2ccccc12 | nd | nd | - | Wei et. al., 2002 | | 1-ETHYL-2-METHYLCYCLOPENTENE | CCC1=C(C)CCC1 | nd | nd | - | Wei et. al., 2002 | | 1-PHENYL-1-PROPYNE | CC#Cc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | 2,3-BENZOFURAN | c2cc1ccccc1o2 | nd | nd | 182L | Wei et. al., 2002 | | 2,4-DIFLUOROPHENOL | Oc1ccc(F)cc1F | 1.6 | nd | - | Wei et. al., 2002 | | 2,6-DICHLOROPHENOL-4-FLUOROPHENOL | Oc1c(cc(cc1Cl)F)Cl | 2.3 | nd | - | Wei et. al., 2004 | | 2,6-DIMETHYLPHENOL | Oc1c(cccc1C)C | 3.9 | nd | - | Wei et. al., 2004 | | 2-(METHYLTHIO)THIOPHENE | CSc1cccs1 | nd | nd | - | Wei et. al., 2002 | | 2-ALLYL-6-METHYLPHENOL | Oc1c(cccc1C)CC=C | 5.2 | nd | 1ov7 | Wei et. al., 2004 | | 2-ALLYLPHENOL | Oc1c(cccc1)CC=C | 5.4 | nd | 1ov5 | Wei et. al., 2004 | | 2-CHLORO-6-METHYLANILINE | Nc1c(cccc1C)Cl | 1.0 | nd | 1ovh | Wei et. al., 2004 | | 2-ETHYLFURAN | CCc1ccco1 | nd | nd | - | Wei et. al., 2002 | | 2-ETHYLTOLUENE | CCc1ccccc1C | nd | nd | - | Wei et. al., 2002 | | 2-IODOPROPANE | CC(C)I | nd | nd | - | Wei et. al., 2002 | | 2-IODOTOLUENE | Cc1ccccc1I | nd | nd | - | Wei et. al., 2002 | | 2-ISOPROPYLPHENOL | Oc1c(cccc1)C(C)C | 1.7 | nd | - | Wei et. al., 2004 | | 2-MERCAPTO-THIOPHENE | Sc1cccs1 | nd | nd | - | Wei et. al., 2002 | | 2-METHYLBENZOFURAN | Cc1cc2ccccc2o1 | nd | nd | - | Wei et. al., 2002 | | 2-PHENYLETHANOL | C(CO)c1ccccc1 | 2.8 | nd | - | Wei et. al., 2004 | | 2-n-PROPYLANILINE | C(CC)c1ccccc1N | 1.8 | nd | 1owy | Wei et. al., 2004 | | 2-n-PROPYLPHENOL | Oc1c(cccc1)CCC | 7.4 | nd | - | Wei et. al., 2004 | | 3,5-DIFLUOROANILINE | Nc1cc(F)cc(F)c1 | 1.7 | nd | 1lgx | Wei et. al., 2002 | | 3-ETHYLTOLUENE | CCc1cccc(C)c1 | nd | nd | - | Wei et. al., 2002 | | 3-FLUORO-2-METHYLANILINE | Cc1c(cccc1N)F | 2.2 | nd | 1ovj | Wei et. al., 2004 | | 3-FLUOROPHENETHYLALCOHOL | Fc1cccc(c1)CCO | 2.9 | nd | - | Wei et. al., 2004 | | 3-IODOTOLUENE | Cc1cccc(c1)I | nd | nd | - | Wei et. al., 2002 | | 3-METHYLPYRROLE | Cc1cc[nH]c1 | 2.1 | nd | 1li6 | Wei et. al., 2002 | | 3-PHENYL-1-PROPANETHIOL | SCCCc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | 3-PHENYL-1-PROPANOL | OCCCc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | 4-ETHYLTOLUENE | CCc1ccc(C)cc1 | nd | nd | - | Wei et. al., 2002 | | 4-FLUOROPHENETHYLALCOHOL | Fc1ccc(cc1)CCO | 2.4 | nd | 1owz | Wei et. al., 2004 | | 4-IODOTOLUENE | Cc1ccc(cc1)I | nd | nd | - | Wei et. al., 2002 | | 4-IODOTOLUENE | Cc1ccc(I)cc1 | nd | nd | - | Wei et. al., 2002 | | ACETANILIDE | N(C(=O)C)c1ccccc1 | 1.4 | nd | - | Wei et. al., 2004 | | ALLYL-N-PROPYLETHER | CCCOCC=C | nd | nd | - | Wei et. al., 2002 | | ALLYL-SULFIDE | C=CCSCC=C | nd | nd | - | Wei et. al., 2002 | | ALLYLETHYLSULFIDE | CCSCC=C | nd | nd | - | Wei et. al., 2002 | | ANISOLE | COc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | BENZENE | c1ccccc1 | nd | nd | 181L | Wei et. al., 2002 | | BENZYL-MERCAPTAN | SCc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | BROMOETHANE | CCBr | nd | nd | - | Wei et. al., 2002 | | CATECHOL | Oc1c(cccc1)O | 2.6 | nd | 1XEP | Graves et. al., 2005 | | CYCLOHEXENE | C1CCC=CC1 | nd | nd | - | Wei et. al., 2002 | | ETHYLBENZENE | CCc1ccccc1 | nd | nd | 1NHB | Wei et. al., 2002 | | FLUOROBENZENE | Fc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | HEXAFLUOROBENZENE | Fc1c(c(c(c(c1F)F)F)F)F | nd | nd | - | Wei et. al., 2002 | | INDENE | C1C=Cc2ccccc21 | nd | nd | 183L | Wei et. al., 2002 | | INDOLE | c2cc1ccccc1[nH]2 | nd | nd | 185L | Wei et. al., 2002 | | IODOBENZENE | Ic1ccccc1 | nd | nd | - | Wei et. al., 2002 | | IODOETHANE | CCI | nd | nd | - | Wei et. al., 2002 | | ISOBUTYLBENZENE | CC(C)Cc1ccccc1 | nd | nd | 184L | Wei et. al., 2002 | | M-XYLENE | Cc1cccc(c1)C | nd | nd | - | Wei et. al., 2002 | | METHYLCYCLOHEXANE | CC1CCCCC1 | nd | nd | - | Wei et. al., 2002 | | N-ALLYLANILINE | C(C=C)Nc1ccccc1 | 2.0 | nd | 1ovk | Wei et. al., 2004 | | N-AMYLBENZENE | CCCCCc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | N-BUTYLBENZENE | CCCCc1ccccc1 | nd | nd | 186L | Wei et. al., 2002 | | N-HEXYLBENZENE | CCCCCCc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | N-PROPYLBENZENE | CCCc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | NAPHTHALENE | c2ccc1ccccc1c2 | nd | nd | - | Wei et. al., 2002 | | NITROBENZENE | [O]N(=O)c1ccccc1 | nd | nd | - | Wei et. al., 2002 | | O-XYLENE | Cc1ccccc1C | nd | nd | 188L | Wei et. al., 2002 | | P-XYLENE | Cc1ccc(cc1)C | nd | nd | 187L | Wei et. al., 2002 | | PHENYL-AZIDE | [N-]=[N+]=Nc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | PHENYLACETYLENE | C#Cc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | SEC-BUTYLBENZENE | CCC(C)c1ccccc1 | nd | nd | - | Wei et. al., 2002 | | STYRENE | C=Cc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | THIANAPHTHENE | c2cc1ccccc1s2 | nd | nd | - | Wei et. al., 2002 | | THIOANISOLE | CSc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | THIOPHENOL | Sc1ccccc1 | nd | nd | - | Wei et. al., 2002 | | p-METHYLPHENYLAZIDE | Cc1ccc(N=[N+]=[N-])cc1 | nd | nd | - | Wei et. al., 2002 | | 3-CHLOROPHENOL | Oc1cccc(Cl)c1 | 2.7 | 55.0 | 1li3 | Wei et. al., 2002 | | PHENOL | Oc1ccccc1 | 1.9 | 90.0 | 1li2 | Wei et. al., 2002 | | 2-FLUOROANILINE | Nc1ccccc1F | 1.7 | 100.0 | 1lgw | Wei et. al., 2002 | | TOLUENE | Cc1ccccc1 | nd | 156.0 | - | Wei et. al., 2002 | | 2,4-DIFLUOROANILINE | Nc1ccc(F)cc1F | 1.3 | 159.0 | - | Wei et. al., 2002 |
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