seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
N#CC1=C(N=C2[C@@H]1C(=O)NC(=N2)N)c1ccccc1
| 0.71
| 6.148742
|
N#CC1=C(c2ccccc2)N=C2N=C(N)NC(=O)[C@@H]21
| -0.22906
|
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
N#CC1=C(N=C2[C@H]1C(=O)NC(=N2)N)c1ccccc1
| 0.71
| 6.148742
|
N#CC1=C(c2ccccc2)N=C2N=C(N)NC(=O)[C@H]21
| -0.22906
|
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(cc1)C1=C(C#N)[C@H]2C(=N1)N=C(NC2=O)N
| 0.36
| 6.443697
|
COc1ccc(C2=C(C#N)[C@@H]3C(=O)NC(N)=NC3=N2)cc1
| -0.03997
|
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(cc1)C1=C(C#N)[C@@H]2C(=N1)N=C(NC2=O)N
| 0.36
| 6.443697
|
COc1ccc(C2=C(C#N)[C@H]3C(=O)NC(N)=NC3=N2)cc1
| -0.03997
|
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
COc1ccc(cc1)CSC1=NC(=NC(=N)C1)N
| 18
| 4.744728
|
COc1ccc(CSC2=NC(N)=NC(=N)C2)cc1
| -1.129144
|
NNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNRCARLYSISSSNNMENLSVAIKIHKYEQTTNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGKKSIRYKVMDILKSDEKKKKRVHVEVY
|
O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
| 2.9
| 5.537602
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
| -0.620849
|
DLTQDEFTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITGGEHRLRNYKSVTTVHRFEKRIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMN
|
OC(=O)C[C@@H](/C=C/[C@@]1(O)[C@H](C)C=C(CC1(C)C)O)C
| 52
| 4.283997
|
C[C@H](/C=C/[C@@]1(O)[C@H](C)C=C(O)CC1(C)C)CC(=O)O
| -1.424508
|
SDLTQDEFTQLSQSIAEFHTYQLGNGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITGGEHRLRNYKSVTTVHRFEIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMN
|
OC(=O)C[C@@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)C
| 52
| 4.283997
|
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)CC(=O)O
| -1.424508
|
TQLSQSIAEFHTYQGRCSSLLAQRIHAPPETVWSVVRRFDRPQIYKHFIKSCNVSEDFEMRVGCTRDVNVISGLPANTSRERLDLLDDDRRVTGFSITHRLRNYKSVTTVHRFERIWTVVLESYVVDVPEGNSEEDTRLFADTVIRLNLQKLASITEAMN
|
OC(=O)C[C@@H](/C=C/[C@@]1(O)C(=C[C@H](CC1(C)C)O)C)C
| 52
| 4.283997
|
CC1=C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)CC(=O)O
| -1.424508
|
GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK
|
O=c1nc(Cc2ccccc2)[nH]c2c1cnn2C1CCCC1
| 0.0021
| 8.677781
|
O=c1nc(Cc2ccccc2)[nH]c2c1cnn2C1CCCC1
| 1.392254
|
GSHMTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK
|
C[C@@H]1CN(C[C@H]1c1nc(=O)c2c([nH]1)n(nc2)C(C)C)Cc1ccccc1
| 0.066
| 7.180456
|
CC(C)n1ncc2c(=O)nc([C@@H]3CN(Cc4ccccc4)C[C@H]3C)[nH]c21
| 0.43235
|
GRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKA
|
O=c1oc2cc(C)c(cc2c(c1Cc1cccc2c1cccc2)O)C
| 0.0077
| 8.113509
|
Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
| 1.030511
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
CSCC(=N)/N=C/CC[C@@H](C(=O)O)N
| 0.9
| 6.045757
|
CSCC(=N)/N=C/CC[C@H](N)C(=O)O
| -0.295081
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
CCSCCC(=N)NCCC[C@@H](C(=O)O)N
| 33
| 4.481486
|
CCSCCC(=N)NCCC[C@H](N)C(=O)O
| -1.297902
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
CCSCC(=N)NCCC[C@@H](C(=O)O)N
| 8.6
| 5.065502
|
CCSCC(=N)NCCC[C@H](N)C(=O)O
| -0.923502
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
CSCCCC(=N)NCCC[C@@H](C(=O)O)N
| 32
| 4.49485
|
CSCCCC(=N)NCCC[C@H](N)C(=O)O
| -1.289335
|
ENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDG
|
Brc1ccc(c(c1)C(=O)O)N[C@@H]1CCCNC1
| 8.55
| 5.068034
|
O=C(O)c1cc(Br)ccc1N[C@@H]1CCCNC1
| -0.921879
|
ENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDG
|
Brc1ccc(c(c1)C(=O)O)N[C@H]1CCCNC1
| 2.63
| 5.580044
|
O=C(O)c1cc(Br)ccc1N[C@H]1CCCNC1
| -0.59364
|
AMGSTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT
|
C[C@@H](C=O)NC(=O)[C@@H](NC(=O)/C=N/C(=O)CN)CCCCNC(=O)C
| 118
| 3.928118
|
CC(=O)NCCCC[C@H](NC(=O)/C=N/C(=O)CN)C(=O)N[C@@H](C)C=O
| -1.652655
|
AVPFVEDWDLVQTLGEEVQLAVNRVTEEAVAVKIVDMENIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKG
|
O=C(O[C@H](c1nc2c([nH]1)cccc2)C)Nc1ccc(c(c1)Cl)Cl
| 1.89
| 5.723538
|
C[C@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
| -0.501649
|
AVPFVEDWDLVQTLGEEVQLAVNRVTEEAVAVKIVDNIKKEICINKMLNHENVVKFYGHRREIQYLFLEYCSGGELFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPENLLLDERDNLKISDFGLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKKG
|
O=C(Nc1cccc2c1cccc2)NNC(=O)c1ccc(c(c1)N(=O)=O)C(C)(C)C
| 0.218
| 6.661543
|
CC(C)(C)c1ccc(C(=O)NNC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-]
| 0.099687
|
HHHHMRVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ
|
CCc1nc(N)nc(c1C#CCc1cc(OC)c(c(c1)OC)OC)N
| 0.32
| 6.49485
|
CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
| -0.007177
|
HHHMRVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIIGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ
|
COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC
| 24.1
| 4.617983
|
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
| -1.210397
|
ETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFWEQGDLERTVLQQQPIPMMDRNKRDELPKLQVGFIDFVCTQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ
|
CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C
| 0.025
| 7.60206
|
CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12
| 0.702632
|
TRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNLVQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKIQNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHHHFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGEFFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVATEFWEQGDLERTVLQQQPIPMMDRNKRDELPKLQVGFIDFVCTQLYEALTHVSEDCFPLLDGCRKNRQKWQALAEQ
|
CC(Cn1c(=O)n(C)c(=O)c2=NCN=c12)C
| 0.0085
| 8.070581
|
CC(C)Cn1c2c(c(=O)n(C)c1=O)=NCN=2
| 1.002991
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 0.0522
| 7.28233
|
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| 0.497659
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCN/C=C\N[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 0.0053
| 8.275724
|
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2N/C=C\NCCc2cccc(F)c2)c1
| 1.134504
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 0.171
| 6.767004
|
Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| 0.167295
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 13.30445
| 4.876003
|
Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -1.044986
|
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 26.4
| 4.578396
|
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -1.235775
|
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 20.15
| 4.695725
|
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| -1.160558
|
FPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 34.5
| 4.462181
|
Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| -1.310278
|
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 53.084999
| 4.275028
|
Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -1.430258
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVWK
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@@H]1Cc1cc(C)cc(n1)N
| 1.19
| 5.924453
|
Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -0.372847
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNC/C=N/[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 0.14765
| 6.830767
|
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2/N=C/CNCCc2cccc(F)c2)c1
| 0.208172
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 0.09265
| 7.033154
|
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| 0.337919
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 26.59
| 4.575282
|
Cc1cc(N)nc(C[C@@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
| -1.237772
|
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIVLPTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEAQPDPWNTHVW
|
Fc1cccc(c1)CCNCCN[C@H]1CNC[C@H]1Cc1cc(C)cc(n1)N
| 1.09265
| 5.961519
|
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
| -0.349084
|
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
|
CN(Cc1[nH]c(=O)c2c(n1)c1cc(/C=C/C3CC3)ccc1s2)C
| 0.001
| 9
|
CN(C)Cc1nc2c(sc3ccc(/C=C/C4CC4)cc32)c(=O)[nH]1
| 1.598822
|
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSL
|
O[C@H]1CCN(C1)Cc1[nH]c(=O)c2c(n1)c1cc(Cl)ccc1s2
| 0.005
| 8.30103
|
O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(Cl)cc12
| 1.150727
|
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
|
O=C1Nc2ccccc2[C@@H]2C3=C([C@@H]1c1ccc(cc1)O)C=NC3=NC=C2
| 0.000667
| 9.175874
|
O=C1Nc2ccccc2[C@H]2C=CN=C3N=CC(=C32)[C@@H]1c1ccc(O)cc1
| 1.711571
|
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
|
Clc1ccc(c2c1c1nc[nH]c(=O)c1s2)Cl
| 0.1301
| 6.885723
|
O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
| 0.243403
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEQDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEVTPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLVPNPPKTWEEIPALDKELKVKGKSAIMFNLQEPYFTWPLIAADGGYAFKFENGKYDVKDVGVDNAGAKAGLTFLIDMIKNKNMSADTDYSIAEAAFNKGETAMTINGPWAWSNIDKSKVNYGVTLLPTFKGKPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDQGLEAVNKDKPLGAVALKSFQEQLAKDPRIAATMDNAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDAALKDAQSRITK
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
| 125.449997
| 3.901529
|
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
| -1.6697
|
GSHMEEMIRSLQQRPEPTPEEWDLIHIATEAHRSTNAQGSHWKQRRKFLPDDIGQSPIVSMPDGDKVDLEAFSEFTKIITPAITRVVDFAKKLPMFSELPCEDQIILLKGCCMEIMSLRAAVRYDPESDTLTLSGEMAVKREQLKNGGLGVVSDAIFELGKSLSAFNLDDTEVALLQAVLLMSTDRSGLLCVDKIEKSQEAYLLAFEHYVNHRKHNIPHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED
|
OC(Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)O
| 0.000403
| 9.394336
|
Oc1ccc(Oc2c(I)cc(CC(O)O)cc2I)cc1I
| 1.851622
|
EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFE
|
OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O
| 0.00197
| 8.705534
|
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
| 1.410046
|
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLG
|
O[C@H]1C=CCCC[C@H]1Cn1c(NCc2ccccc2Cl)nc2c1c(N)cc(c2)C(=O)N
| 5
| 5.30103
|
NC(=O)c1cc(N)c2c(c1)nc(NCc1ccccc1Cl)n2C[C@@H]1CCCC=C[C@@H]1O
| -0.77251
|
ELSGTVTFWDTSNEAEKATYQALAEGFEKEHPKVDVKYVNVPFGEANAKFKNAAGGNSGAPDVMRTEVAWVADFASIGYLAPLDGTPALDDGSDHLPQAAASTRYEGKTYAVPQVIDTLALFYNKELLTKAGVEVPGSVAELKTAAAEITEKTGATGLYLRGDDPYWFLPYLYGEGGDLVDEKNKTVTVDDEAGVRAYRVIKDLVDSKAAITDASDGWNNMQNAFKSGKVAMMVNGPWAIEDVKAGARFKDAGNLGVAPVPAGSAGQGSPQGGWNLSVYAGSKNLDASYAFVKYMSSAKVQQQTTEKLSLLPTRTSVYEVPSVADNEMVKFFKPAVDKAVERPWIAEGNALFEPIRLQMANVLSGETSPDEAAANTGDAYRKLLKDYK
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
| 248
| 3.605548
|
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
| -1.859447
|
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
|
Brc1ccc(cc1)[C@H]1Oc2ccccc2C2=Nc3n([C@H]([C@H]12)c1ccc(cc1)Br)ncn3
| 17.486666
| 4.757293
|
Brc1ccc([C@H]2Oc3ccccc3C3=Nc4ncnn4[C@@H](c4ccc(Br)cc4)[C@@H]32)cc1
| -1.121088
|
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTL
|
OC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(C)C)N)Cc1ccccc1)CCC(=O)O)CC1=NC=NC1)Cc1ccc(cc1)O)C)CCC(=O)N)CC(C)C
| 0.003
| 8.522879
|
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
| 1.292949
|
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTL
|
OC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(C)C)N)Cc1ccccc1)CCC(=O)O)Cc1[nH]cnc1)C)CCC(=O)N)CC(C)C
| 0.25
| 6.60206
|
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)N[C@@H](CC1=c2ccccc2=NC1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
| 0.061553
|
NQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C)CC(C)C)CCC(=O)N)NC(=O)[C@H](CC1=CN=C2C1=CC=CC2)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCC(=O)O)N)Cc1ccccc1)CCC(=O)O)CC1=NC=NC1
| 0.11
| 6.958607
|
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=C2CC=CC=C12)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O
| 0.290128
|
GSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVVNQ
|
OC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)NC(=O)[C@H](CC1=CN=C2C1=CC=CC2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(C)C)N)Cc1ccccc1)CCC(=O)O)CC1=NC=NC1)C)CCC(=O)N)CC(C)C
| 0.036
| 7.443697
|
CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
| 0.601109
|
ELSGTVTFWDTSNEAEKATYQALAEGFEKEHPKVDVKYVNVPFGEANAKFKNAAGGNSGAPDVMRTEVAWVADFASIGYLAPLDGTPALDDGSDHLPQAAASTRYEGKTYAVPQVIDTLALFYNKELLTKAGVEVPGSVAELKTAAAEITEKTGATGLYLRGDDPYWFLPYLYGEGGDLVDEKNKTVTVDDEAGVRAYRVIKDLVDSKAAITDASDGWNNMQNAFKSGKVAMMVNGPWAIEDVKAGARFKDAGNLGVAPVPAGSAGQGSPQGGWNLSVYAGSKNLDASYAFVKYMSSAKVQQQTTEKLSLLPTRTSVYEVPSVADNEMVKFFKPAVDKAVERPWIAEGNALFEPIRLQMANVLSGETSPDEAAANTGDAYRKLLKDYK
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)N[C@H]1C[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
| 10
| 5
|
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1N[C@H]1C[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
| -0.965494
|
GTAPKVLFTGVVDARGERAVLALGGSLAGSAAEASHLVTDRIRRTVKFLCALGRGIPILSLDWLHQSRKAGFFLPPDEYVVTDPEQEKNFGFSLQDALSRARERRLLEGYEIYVTPGVQPPPPQMGEIISCCGGTYLPSMPRSYKPQRVVITCPQDFPHCSIPLRVGLPLLSPEFLLDGVLKQEAKPEAFVLSPLEMSST
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](COP(=O)(O)O)N)CCC(=O)N
| 14
| 4.853872
|
NC(=O)CC[C@H](NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
| -1.059173
|
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP
|
C[C@H]([C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)N)O
| 25
| 4.60206
|
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
| -1.220605
|
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP
|
C[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)N)O
| 3.7
| 5.431798
|
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -0.688677
|
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLTSVALYQCQELDTYLIPQIP
|
C[C@H]([C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)N)O
| 12
| 4.920819
|
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
| -1.016255
|
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLTSVALYQCQELDTYLIPQIP
|
C[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)N)O
| 1.6
| 5.79588
|
C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -0.455272
|
YQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR
|
CC(c1ccc(c(=O)c(c1)O)O)C
| 6
| 5.221849
|
CC(C)c1ccc(O)c(=O)c(O)c1
| -0.823271
|
IIGGSSSLPGSHPWLAAIYIGDSFCAGSLVHTCWVVSAAHCFSHSPPRDSVSVVLGQHFFNRTTDVTQTFGIEKYIPYTLYSVFNPSDHDLVLIRLKKKGDRCATRSQFVQPICLPEPGSTFPAGHKCQIAGWGHLDVSGYSSSLREALVPLVADHKCSSPEVYGADISPNMLCAGYFDCKSDACQGDSGGPLACEKNGVAYLYGIISWGCLHKPGVYTRVANYVDWINDRIR
|
O=C[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)C)CS)CCCN=C(N)N)CCCN=C(N)N
| 0.00016
| 9.79588
|
C[C@H](N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
| 2.109044
|
PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPDNNALLKIKYGEAYTDTYHSYANNILRTQESACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWTDSDALALSGVMVSMEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL
|
CCC([C@@H]([C@H]1[C@H](N=C(N)N)C[C@@H]([C@H]1O)C(=O)O)NC(=O)C)CC
| 0.002
| 8.69897
|
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
| 1.405838
|
PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPENNALLKIKYGEAYTDTYHSYANNILRTQESACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWTDSDALALSGVMVSMEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL
|
CCC([C@@H]([C@H]1[C@H](N=C(N)N)C[C@@H]([C@H]1O)C(=O)O)NC(=O)C)CC
| 0.0083
| 8.080922
|
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N
| 1.00962
|
PEWTYPRLSCPGSTFQKALLISPHRFGETKGNSAPLIIREPFIACGPKECKHFALTHYAAQPGGYYNGTRGDRNKLRHLISVKLGKIPTVENSIFHMAAWSGSACHDGKEWTYIGVDGPENNALLKIKYGEAYTDTYHSYANNILRTQESACNCIGGNCYLMITDGSASGISECRFLKIREGRIIKEIFPTGRVKHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTETYLDTPRPDDGSITGPCESNGDKGSGGIKGGFVHQRMASKIGRWYSRTMSKTKRMGMGLYVKYDGDPWTDSDALALSGVMVSMEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKETWHSAATAIYCLMGSGQLLWDTVTGVDMAL
|
CCC(O[C@@H]1C[C@H](C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC
| 0.04255
| 7.3711
|
CCC(CC)O[C@@H]1C[C@@H](C(=O)O)C[C@H](N)[C@H]1NC(C)=O
| 0.554569
|
YLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQK
|
C[C@H](C(F)(F)F)Cc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1C
| 0.088
| 7.055517
|
Cc1ccccc1-n1ncc2c(=O)[nH]c(C[C@H](C)C(F)(F)F)nc21
| 0.352255
|
RPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
Brc1ccc(cc1)[C@H]1C=NC(=N1)[C@H]1NCc2c(C1)cccc2
| 1.9
| 5.721246
|
Brc1ccc([C@H]2C=NC([C@@H]3Cc4ccccc4CN3)=N2)cc1
| -0.503118
|
VRPLNCIVAVSQNMGIGKNGDLPWPPLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPRGAHFLAKSLDDALRLIEQPDLASKVDMVWIVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLGKYKLLPEYPGVLSEVQEEKGIKYKFEVYEKKD
|
Nc1nc(N)c2c(n1)occ2/C=C(\c1ccccc1O)/C
| 3.9
| 5.408936
|
C/C(=C/c1coc2nc(N)nc(N)c12)c1ccccc1O
| -0.703334
|
VRPLNCIVAVSQNMGIGKNGDLPWPPLRNEFKYFQRMTTTSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPRGAHFLAKSLDDALRLIEQPELASKVDMVWIVGGSSVYQEAMNQPGHLRLFVTRIMQEFESDTFFPEIDLGKYKLLPEYPGVLSEVQEEKGIKYKFEVYEKKD
|
COc1ccccc1/C(=C/C1=COC2=NC(=N)N=C([C@@H]12)N)/C
| 14.5
| 4.838632
|
COc1ccccc1/C(C)=C/C1=COC2=NC(=N)N=C(N)[C@@H]12
| -1.068944
|
KHSVLHLVPVNITSKADSDVTEVMWQPVLRRGRGLEAQGDIVRVWDTGIYLLYSQVLFHDVTFTMGQVVSREGQGRRETLFRCIRSMPSDPDRAYNSCYSAGVFHLHQGDIITVKIPRANAKLSLSPHGTFLGFVKL
|
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)N[C@@H](CC1=NC=NC1)C=O)CCC(=O)O)NC(=O)[C@H](CC1=c3ccccc3=NC1)NC(=O)CNC(=O)[C@H](CO)N)CC(=O)O)CCC2)CCCN=C(N)N)CC1=c2ccccc2=NC1
| 0.49
| 6.309804
|
CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=c3ccccc3=NC2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC2=c3ccccc3=NC2)NC(=O)CNC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C=O)CC2=NC=NC2)NC1=O
| -0.125806
|
SHMLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGG
|
O[C@H]1C(=O)N[C@@H]([C@H]([C@@H]1O)O)C(=O)O
| 4.168
| 5.380072
|
O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
| -0.721838
|
SCDTVDQGYQCFSETSHLWGQYAPFFSLANESVISPEVPAGCRVTFAQVLSRHGARYPTDSKGKKYSALIEEIQQNATTFDGKYAFLKTYNYSLGADDLTPFGEQELVNSGIKFYQRYESLTRNIVPFIRSSGSSRVIASGKKFIEGFQSTKLKDPRAQPGQSSPKIDVVISEASSSNNTLDPGTCTVFEDSELADTVEANFTATFVPSIRQRLENDLSGVTLTDTEVTYLMDMCSFDTISTSTVDTKLSPFCDLFTHDEWINYDYLQSLKKYYGHGAGNPLGPTQGVGYANELIARLTHSPVHDDTSSNHTLDSSPATFPLNSTLYADFSHDNGIISILFALGLYNGTKPLSTTTVENITQTDGFSSAWTVPFASRLYVEMMQCQAEQEPLVRVLVNDRVVPLHGCPVDALGRCTRDSFVRGLSFARSGGDWAECFA
|
OS(O[C@@H]1[C@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@H]([C@@H]([C@H]1OS(O)(O)O)OS(O)(O)O)OS(O)(O)O)(O)O
| 4.6
| 5.337242
|
OS(O)(O)O[C@H]1[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)[C@H]1OS(O)(O)O
| -0.749295
|
YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
|
OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
| 0.001
| 9
|
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
| 1.598822
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
COCc1cc2NCCCCOc3cc(C[C@H](NC(=O)c(c1)c2)[C@@H](CNC1(CC1)c1cccc(c1)C(C)C)O)ccc3
| 0.017
| 7.769551
|
COCc1cc2cc(c1)C(=O)N[C@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)Cc1cccc(c1)OCCCCN2
| 0.810007
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVRTAAVEGPFVTLDMEDCGYN
|
CCCCNC(=O)[C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@@H](C1)C(NC(=O)C)(C)C)O)C
| 3.7
| 5.431798
|
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H](C(C)(C)NC(C)=O)C1
| -0.688677
|
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPSNCQ
|
OCCNC1=NCN=C2[C@H]1C(=C(O2)c1ccccc1)c1ccccc1
| 0.206103
| 6.685915
|
OCCNC1=NCN=C2OC(c3ccccc3)=C(c3ccccc3)[C@@H]12
| 0.115311
|
AMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKEL
|
NC(=O)c1cccc(c1)c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F
| 0.296
| 6.528708
|
NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
| 0.014529
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
SC(=S)S
| 0.00886
| 8.052567
|
S=C(S)S
| 0.991442
|
GRQKARGAATRARQKQRASLETMDKAVQRFRLQNPDLDSEALLTLPLLQLVQKLQSGELSPEAVFFTYLGKAWEVNKGTNCVTSYLTDCETQLSQAPRQGLLYGVPVSLKECFSYKGHDSTLGLSLNEGMPSESDCVVVQVLKLQGAVPFVHTNVPQSMFSYDCSNPLFGQTMNPWKSSKSPGGSSGGEGALIGSGGSPLGLGTDIGGSIRFPSAFCGICGLKPTGNRLSKSGLKGCVYGQTAVQLSLGPMARDVESLALCLKALLCEHLFTLDPTVPPLPFREEVYRSSRPLRVGYYETDNYTMPSPAMRRALIETKQRLEAAGHTLIPFLPNNIPYALEVLSTGGLFSDGGRSFLQNFKGDFVDPCLGDLILILRLPSWFKRLLSLLLKPLFPRLAAFLNNMRPRSAEKLWKLQHEIEMYRQSVIAQWKAMNLDVLLTPMLGPALDLNTPGRATGAVSYTMLYNCLDFPAGVVPVTTVTAEDDAQMELYKGYFGDIWDIILKKAMKNSVGLPVAVQCVALPWQEELCLRFMREVEQLMTPQKQP
|
CCCCCCCC/C=C\CCCCCCC[C@@H](c1nnc(o1)c1ccccn1)O
| 0.003
| 8.522879
|
CCCCCCCC/C=C\CCCCCCC[C@H](O)c1nnc(-c2ccccn2)o1
| 1.292949
|
FETVASFDFRDALSKASTPVTVVATNGPFGLAGLTCSAVCSVCDRPPTVLLCINRKSYAAGIIKSNGVLSVNWLAAGQAVISQTFAGVGSVPMEERFADKGWQTIATGAPYRMDAAVSFDCTIANIVDVGSHSVIFAEVVARNHAEECTPLIYHRRQYATTRSL
|
O=c1[nH]c(=O)c2c([nH]1)N(CC(=O)[C@@H]([C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]1OC[C@@H]([C@@H]1O)On1cnc3c1ncnc3N)O)O)O)O)C1=CC(=C(CC1=N2)C)C
| 1.8
| 5.744728
|
CC1=C(C)CC2=Nc3c([nH]c(=O)[nH]c3=O)N(CC(=O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3OC[C@H](On4cnc5c(N)ncnc54)[C@@H]3O)C2=C1
| -0.488065
|
FETVASFDFRDALSKASTPVTVVATNGPFGLAGLTCSAVCSVCDRPPTVLLCINRKSYAAGIIKSNGVLSVNWLAAGQAVISQTFAGVGSVPMEERFADKGWQTIATGAPYRMDAAVSFDCTIANIVDVGSHSVIFAEVVARNHAEECTPLIYHRRQYATTRSL
|
O=c1[nH]c(=O)c2c([nH]1)N(CC(=O)[C@@H]([C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]1OC[C@@H]([C@@H]1O)On1cnc3c1ncnc3N)O)O)O)O)[C@@H]1C(=N2)C=C(C(=C1)C)C
| 1.8
| 5.744728
|
CC1=CC2=Nc3c([nH]c(=O)[nH]c3=O)N(CC(=O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3OC[C@H](On4cnc5c(N)ncnc54)[C@@H]3O)[C@H]2C=C1C
| -0.488065
|
NGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLP
|
OC[C@H]([C@@H](CO)O)NCC1=c2nc[nH]c(=O)c2=NC1
| 0.000004
| 11.366531
|
O=c1[nH]cnc2c1=NCC=2CN[C@H](CO)[C@H](O)CO
| 3.115955
|
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEKEL
|
Oc1ccc(c(c1)O)C(=O)n1cc2c(c1)cccc2
| 0.06
| 7.221849
|
O=C(c1ccc(O)cc1O)n1cc2ccccc2c1
| 0.458886
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEELNLPGCWKPKLIGGIAGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFCGGGGPQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEELNLPGCWKPKLIGGIGGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
|
CCCC[C@@H](C(=O)N[C@H]1CCC(=O)NN[C@@H]([C@@H](NC1=O)CCCN=C(N)N)O)NC[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC
| 0.24
| 6.619789
|
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)NN[C@H](O)[C@H](CCCN=C(N)N)NC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
| 0.072919
|
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
CC1=CC2=NC(=C[C@H]2C=C1)C(=O)O
| 630
| 3.20066
|
CC1=CC2=NC(C(=O)O)=C[C@H]2C=C1
| -2.119013
|
EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
OC(=O)CCc1nc2c([nH]1)cccc2
| 740
| 3.130768
|
O=C(O)CCc1nc2ccccc2[nH]1
| -2.163819
|
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
OC(=O)[C@H](NC(=O)c1cc(nn1C)c1ccccc1)Cc1nc2c([nH]1)cccc2
| 0.26
| 6.585027
|
Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O
| 0.050633
|
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
OC(=O)[C@H](NC(=O)c1cc(nn1C)c1ccccc1)Cc1ccc2c(c1)cccc2
| 3.466667
| 5.460088
|
Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O
| -0.670541
|
SKVLILFGSSTGNTESIAQKLEELVAAGGHEVTLLNAAEASADNLADGYDAVLMGCSAWGMEDLELQDDFAPLFDEMENMGLKGKKLAAFASGDMEYEHYCGAVPAIEEKARGLGAEVICEGLKIEGDASSDPDAVSAFAEDVLKKL
|
O=c1[nH]c(=O)c2c([nH]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C1=CC(=C(CC1=N2)C)C
| 0.0001
| 10
|
CC1=C(C)CC2=Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C2=C1
| 2.239901
|
QLIPPLINLLMSIEPDVIYAGHDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKEFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK
|
N#Cc1ccc(cc1Cl)N([C@H]1CCN(C1)S(=O)(=O)C)Cc1ccccc1C
| 0.019
| 7.721246
|
Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
| 0.77904
|
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHS
|
OP(=O)(COC1=C2C(=Cc3c2ncs3)C=CC1)O
| 0.012
| 7.920819
|
O=P(O)(O)COC1=C2C(=Cc3scnc32)C=CC1
| 0.906981
|
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHS
|
NC(=O)C1=CCC(=C2C1=Cc1c2ncs1)OCP(=O)(O)O
| 0.001
| 9
|
NC(=O)C1=CCC(OCP(=O)(O)O)=C2C1=Cc1scnc12
| 1.598822
|
PQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTPYYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERW
|
Nc1nccc(n1)Nc1cc2c[nH]nc2c(c1)c1cc2c(o1)cccc2
| 1.3
| 5.886056
|
Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3n[nH]cc3c2)n1
| -0.397462
|
QFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTYVAPEVLGPEKYDKSCDMWSLGVIMYILLCGYPPFYSNISPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKEDKERWEDVKEEM
|
Nc1nccc(n1)/N=C/1\C=C2C=NN=C2C(=C1)c1cc2c(o1)cccc2
| 1.3
| 5.886056
|
Nc1nccc(/N=C2\C=C3C=NN=C3C(c3cc4ccccc4o3)=C2)n1
| -0.397462
|
KLPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
OCCOCCOCCOCCOCCOCCOCCOCC
| 16
| 4.79588
|
CCOCCOCCOCCOCCOCCOCCOCCO
| -1.096351
|
KLPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
CC1=CC2=CC(=N[C@H]2C=C1)C(=O)O
| 108
| 3.966576
|
CC1=CC2=CC(C(=O)O)=N[C@H]2C=C1
| -1.628
|
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
|
Oc1ccc(c(c1)Cl)C1=C2C=Nc3c2c([C@H]2C(=N1)C=CC=C2)ccn3
| 0.0008
| 9.09691
|
Oc1ccc(C2=C3C=Nc4nccc(c43)[C@@H]3C=CC=CC3=N2)c(Cl)c1
| 1.660949
|
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLYGPGD
|
COc1ccc(cc1)Cn1nnc(n1)c1cccc(c1)C(=O)NCc1ccc(cc1)C(=O)O
| 0.094
| 7.026872
|
COc1ccc(Cn2nnc(-c3cccc(C(=O)NCc4ccc(C(=O)O)cc4)c3)n2)cc1
| 0.333891
|
PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTVFRDQEFSSDLGSRAVNRINNVRTMRGLQFAEDASPMAHPIRPDMVIEMNNFYTLTVYEKGAEVIRMIHTLLGEENFQKGMQLYFERHDGSAATCDDFVQAMEDASNVDLSHFRRWYSQSGTPIVTVKDDYNPETEQYTLTISQRTPATPDQAEKQPLHIPFAIELYDNEGKVIPLQKGGHPVNSVLNVTQAEQTFVFDNVYFQPVPALLCEFSAPVKLEYKWSDQQLTFLMRHARNDFSRWDAAQSLLATYIKLNVARHQQGQPLSLPVHVADAFRAVLLDEKIDPALAAEILTLPSVNEMAELFDIIDPIAIAEVREALTRTLATELADELLAIYNANYQSEYRVEHEDIAKRTLRNACLRFLAFGETHLADVLVSKQFHEANNMTDALAALSAAVAAQLPCRDALMQEYDDKWHQNGLVMDKWFILQATSPAANVLETVRGLLQHRSFTMSNPNRIRSLIGAFAGSNPAAFHAEDGSGYLFLVEMLTDLNSRNPQVASRLIEPLIRLKRYDAKRQEKMRAALEQLKGLENLSGDLYEKITKALA
|
N[C@H](C(=O)O)CCN
| 3,600
| 2.443697
|
NCC[C@H](N)C(=O)O
| -2.604285
|
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFMLPDDDVQGIQSLY
|
Fc1cccc(c1)CNC(=O)c1nccc(c1)C1=NNN(N1)Cc1ccc(cc1)C(=O)O
| 0.0759
| 7.119758
|
O=C(O)c1ccc(CN2NN=C(c3ccnc(C(=O)NCc4cccc(F)c4)c3)N2)cc1
| 0.393438
|
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1)O)Cc1ccccc1)C(C)C)C)OCc1ccccc1
| 0.0015
| 8.823909
|
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C
| 1.485933
|
LTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWD
|
FC(c1cccc2c1nccc2c1cccc(c1)Oc1cccc(c1)S(=O)(=O)C)(F)F
| 0.0152
| 7.818156
|
CS(=O)(=O)c1cccc(Oc2cccc(-c3ccnc4c(C(F)(F)F)cccc34)c2)c1
| 0.841167
|
Subsets and Splits
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