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
|
|---|---|---|---|---|---|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
CN1CCC(CC1)c2cnn(c2)c3c4c(ccn3)C(=O)NC=N4
| 2.06
| 5.686133
|
CN1CCC(c2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
| -0.525629
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5
| 0.002
| 8.69897
|
CN(C)CCc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
| 1.405838
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cc(ccc1CC2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5)Cl
| 0.126
| 6.89963
|
O=c1[nH]cnc2c(-n3cc(CCN4CCC(Cc5ccc(Cl)cc5)CC4)cn3)nccc12
| 0.252318
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cc(cc(c1)Cl)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5
| 0.003
| 8.522879
|
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(Cl)c5)CC4)cn3)nccc12
| 1.292949
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cc(ccc1C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5)Cl
| 0.138
| 6.860121
|
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(Cl)cc5)CC4)cn3)nccc12
| 0.22699
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)C4CCN(CC4)C5CCCC5
| 0.613
| 6.21254
|
O=c1[nH]cnc2c(-n3cc(C4CCN(C5CCCC5)CC4)cn3)nccc12
| -0.18816
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cc(cc(c1)C(F)(F)F)C2CCN(CC2)CCc3cnn(c3)c4c5c(ccn4)C(=O)NC=N5
| 0.128
| 6.89279
|
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(C(F)(F)F)c5)CC4)cn3)nccc12
| 0.247934
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cnc(cc1C(=O)NCCN)c2cc(ccn2)C(=O)O
| 0.18
| 6.744728
|
NCCNC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
| 0.153014
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
CN(CCc1cnn(c1)c2c3c(ccn2)C(=O)NC=N3)Cc4ccc(cc4)F
| 0.9
| 6.045757
|
CN(CCc1cnn(-c2nccc3c(=O)[nH]cnc23)c1)Cc1ccc(F)cc1
| -0.295081
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cnc(c2c1C(=O)NC=N2)c3csc(n3)N
| 11.5
| 4.939302
|
Nc1nc(-c2nccc3c(=O)[nH]cnc23)cs1
| -1.004406
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cnc(cc1C(=O)O)c2cn[nH]n2
| 0.000003
| 11.500313
|
O=C(O)c1ccnc(-c2cn[nH]n2)c1
| 3.20172
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cnc(cc1C(=O)O)c2csc(n2)N
| 0.2
| 6.69897
|
Nc1nc(-c2cc(C(=O)O)ccn2)cs1
| 0.12368
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
C(CC(=O)O)[C@H](C(=O)O)O
| 24
| 4.619789
|
O=C(O)CC[C@@H](O)C(=O)O
| -1.209239
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cc(ccc1CCN2CCOCC2)C3CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6
| 0.077
| 7.113509
|
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(CCN6CCOCC6)cc5)CC4)cn3)nccc12
| 0.389432
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cncc2c1C(=O)NC=N2
| 1.7
| 5.769551
|
O=c1[nH]cnc2cnccc12
| -0.472151
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cc(cnc1)c2ccc(cc2)C3CCN(CC3)CCc4cnn(c4)c5c6c(ccn5)C(=O)NC=N6
| 0.131
| 6.882729
|
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(-c6cccnc6)cc5)CC4)cn3)nccc12
| 0.241484
|
SMASESETLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLKESEL
|
c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN4CCC(CC4)c5cc(cc(c5)Cl)Cl
| 0.08
| 7.09691
|
O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(Cl)cc(Cl)c5)CC4)cn3)nccc12
| 0.378791
|
EFHMEQKTPKESDRCGGCGKFTHEDDLIALEEEKKKEKEKPLMSKKKSHHHKKNDFQWIGCDSCQTWYHFLCSGLEQFEYYLYEKFFCPKCVPHTGHSIRYKVVAPHRYRWYSPNEKHLGIEVGSKTWIEDFITRENTVPSPTDDEVCIVEDGYEFRREFEKLGGADNWGKVFMVKDMDGLNMTMPKPGFDLEDVVKIMGSDYEVDTIDVYNQSTYSMKLDTFRKLFRDTKNRPLLYNFLSLEFSDNNEMKEIAKPPRFVQEISMVNRLWPDVSGAEYIKLLQREEYLPEDQRPKVEQFCLAGMAGSYTDFHVDFGGSSVYYHILKGEKIFYIAAPTEQNFAAYQAHETSPDTTTWFGDIANGAVKRVVIKEGQTLLIPAGWIHAVLTPVDSLVFGGNFLHLGNLEMQMRVYHLENAIRKEIRSEEKFYFPNFELLHWMYMRNVLLEKITEANQEGSDMREQEKNIWTASQIMKAEMERWMDRELRLGPEKNAILPTDDKNKIMISVRKQIEIQTKIQNAKNKPMGLK
|
C(CC(=O)O)[C@H](C(=O)O)O
| 10,870
| 1.963771
|
O=C(O)CC[C@@H](O)C(=O)O
| -2.911957
|
GAMDADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGA
|
C/C=C(/C(=O)O)Oc1cccc(c1O)C(=O)O
| 17
| 4.769551
|
C/C=C(\Oc1cccc(C(=O)O)c1O)C(=O)O
| -1.11323
|
GSMTHYDVVVLGAGPGGYVAAIRAAQLGLSTAIVEPKYWGGVCLNVGCIPSKALLRNAELVHIFTKDAKAFGISGEVTFDYGIAYDRSRKVAEGRVAGVHFLMKKNKITEIHGYGTFADANTLLVDLNDGGTESVTFDNAIIATGSSTRLVPGTSLSANVVTYEEQILSRELPKSIIIAGAGAIGMEFGYVLKNYGVDVTIVEFLPRALPNEDADVSKEIEKQFKKLGVTILTATKVESIADGGSQVTVTVTKDGVAQELKAEKVLQAIGFAPNVEGYGLDKAGVALTDRKAIGVDDYMRTNVGHIYAIGDVNGLLQLAHVAEAQGVVAAETIAGAETLTLGDHRMLPRATFCQPNVASFGLTEQQARNEGYDVVVAKFPFTANAKAHGVGDPSGFVKLVADAKHGELLGGHLVGHDVAELLPELTLAQRWDLTASELARNVHTHPTMSEALQECFHGLVGHMINF
|
C[N@@](CC(=O)Nc1ccc(cc1)OC)S(=O)(=O)c2cc(cnc2N)Br
| 0.14
| 6.853872
|
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1
| 0.222984
|
GSMTHYDVVVLGAGPGGYVAAIRAAQLGLSTAIVEPKYWGGVCLNVGCIPSKALLRNAELVHIFTKDAKAFGISGEVTFDYGIAYDRSRKVAEGRVAGVHFLMKKNKITEIHGYGTFADANTLLVDLNDGGTESVTFDNAIIATGSSTRLVPGTSLSANVVTYEEQILSRELPKSIIIAGAGAIGMEFGYVLKNYGVDVTIVEFLPRALPNEDADVSKEIEKQFKKLGVTILTATKVESIADGGSQVTVTVTKDGVAQELKAEKVLQAIGFAPNVEGYGLDKAGVALTDRKAIGVDDYMRTNVGHIYAIGDVNGLLQLAHVAEAQGVVAAETIAGAETLTLGDHRMLPRATFCQPNVASFGLTEQQARNEGYDVVVAKFPFTANAKAHGVGDPSGFVKLVADAKHGELLGGHLVGHDVAELLPELTLAQRWDLTASELARNVHTHPTMSEALQECFHGLVGHMINF
|
COc1ccc(c(c1)OC)C(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NCCc5ccc(cc5Cl)Cl
| 0.865
| 6.062984
|
COc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(Cl)cc2Cl)CN3c2ccccc2)c(OC)c1
| -0.284037
|
GSHMSQKFDVVVIGAGPGGYVAAIRAAQLGLKTACIEKYIGKEGKVALGGTCLNVGCIPSKALLDSSYKYHEAKEAFKVHGIEAKGVTIDVPAMVARKANIVKNLTGGIATLFKANGVTSFEGHGKLLANKQVEVTGLDGKTQVLEAENVIIASGSRPVEIPPAPLTDDIIVDSTGALEFQAVPKKLGVIGAGVIGLELGSVWARLGAEVTVLEALDKFLPAADEQIAKEALKVLTKQGLNIRLGARVTASEVKKKQVTVTFTDANGEQKETFDKLIVAVGRRPVTTDLLAADSGVTLDERGFIYVDDHCKTSVPGVFAIGDVVRGAMLAHKASEEGVMVAERIAGHKAQMNYDLIPSVIYTHPEIAWVGKTEQTLKAEGVEVNVGTFPFAASGRAMAANDTTGLVKVIADAKTDRVLGVHVIGPSAAELVQQGAIGMEFGTSAEDLGMMVFSHPTLSEALHEAALAVNGHAIHIANRKKR
|
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
| 84,000
| 1.075721
|
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C
| -3.481266
|
MGQLYIVPTPIGNLADITQRALEVLQAVDLIAAEDTRHTGLLLQHFGINARLFALHDHNEQQKAETLLAKLQEGQNIALVSDAGTPLINDPGYHLVRTCREAGIRVVPLPGPCAAITALSAAGLPSDRFCYEGFLPAKSKGRRDALKAIEAEPRTLIFYESTHRLLDSLEDIVAVLGESRYVVLARELTKTWETIHGAPVGELLAWVKEDENRRKGEMVLIVEGHKAQEEDLPADALRTLALLQAELP
|
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 23.310024
| 4.632457
|
C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.201118
|
GSPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFGEDMPH
|
CN1C(=Nc2ccccc2C1=O)CCC(=O)O
| 1.5
| 5.823909
|
Cn1c(CCC(=O)O)nc2ccccc2c1=O
| -0.437303
|
GSPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFGEDMPH
|
c1ccc2c(c1)nc(s2)CCC(=O)O
| 180
| 3.744728
|
O=C(O)CCc1nc2ccccc2s1
| -1.770223
|
GSPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFGEDMPH
|
c1ccc2c(c1)nc(s2)CC(=O)O
| 390
| 3.408935
|
O=C(O)Cc1nc2ccccc2s1
| -1.985492
|
GSPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFGEDMPH
|
COc1c(nc2ccccc2n1)CCC(=O)O
| 45
| 4.346787
|
COc1nc2ccccc2nc1CCC(=O)O
| -1.384255
|
GSPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFGEDMPH
|
c1c2c(cc3c1nc(s3)CCC(=O)O)sc(n2)CCC(=O)O
| 5.1
| 5.29243
|
O=C(O)CCc1nc2cc3nc(CCC(=O)O)sc3cc2s1
| -0.778023
|
GSPLPWCPHLVAVCPIPAAGLDVTQPCGDCGTIQENWVCLSCYQVYCGRYINGHMLQHHGNSGHPLVLSYIDLSAWCYYCQAYVHHQALLDVKNIAHQNKFGEDMPH
|
CN1c2ccccc2N=C(C1=O)CCC(=O)O
| 65
| 4.187087
|
Cn1c(=O)c(CCC(=O)O)nc2ccccc21
| -1.486635
|
MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVIEGRSHHHHHH
|
Cc1c(c2cc(ccc2[nH]1)OC)CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c4ccccc4[nH]c3c5ccccc5
| 0.22
| 6.657578
|
COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
| 0.097144
|
MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVIEGRSHHHHHH
|
c1cc(cc(c1)Cl)C[C@H](C(=O)N2CCN(CC2)C(=O)c3cc(ccc3F)F)N
| 0.2
| 6.69897
|
N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1
| 0.12368
|
MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVIEGRSHHHHHH
|
CN(c1ccc(cc1)C(=O)NO)S(=O)(=O)c2ccc(s2)c3ccccn3
| 0.1755
| 6.755723
|
CN(c1ccc(C(=O)NO)cc1)S(=O)(=O)c1ccc(-c2ccccn2)s1
| 0.160063
|
MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVIEGRSHHHHHH
|
CC(C)[C@H]1C(=O)N[C@@H](CC(=O)NCc2cc(ccn2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS
| 1.5
| 5.823909
|
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
| -0.437303
|
MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVIEGRSHHHHHH
|
c1ccc2c(c1)cccc2c3ccc(cc3)C(=O)NO
| 0.3
| 6.522879
|
O=C(NO)c1ccc(-c2cccc3ccccc23)cc1
| 0.010792
|
MEEPEEPADSGQSLVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVVIEGRSHHHHHH
|
CC(C)[C@H]1C(=O)N[C@@H](CC(=O)NCc2nc(cs2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS
| 0.255
| 6.59346
|
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
| 0.05604
|
GSRAQSSPAAPASLSAPEPASQARVLSSSETPARTLPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCECLRGRKASLEELQSVHSERHVLLYGTNPLSRLKLDNGKLAGLLAQRMFVMLPCGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQRLAS
|
c1ccc(cc1)c2csc(n2)C3(CCOCC3)CNC(=O)c4cccc(c4)c5nc(on5)C(F)(F)F
| 0.036
| 7.443697
|
O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1
| 0.601109
|
GSRAQSSPAAPASLSAPEPASQARVLSSSETPARTLPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCECLRGRKASLEELQSVHSERHVLLYGTNPLSRLKLDNGKLAGLLAQRMFVMLPCGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQRLAS
|
CN1CCC(CC1)(CNC(=O)c2cccc(c2)c3nc(on3)C(F)(F)F)c4nc(cs4)c5ccccc5
| 0.039
| 7.408936
|
CN1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
| 0.578824
|
GSRAQSSPAAPASLSAPEPASQARVLSSSETPARTLPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCECLRGRKASLEELQSVHSERHVLLYGTNPLSRLKLDNGKLAGLLAQRMFVMLPCGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQRLAS
|
c1ccc(cc1)NC(=O)CCCCCCC(=O)NO
| 113
| 3.946922
|
O=C(CCCCCCC(=O)Nc1ccccc1)NO
| -1.6406
|
GSRAQSSPAAPASLSAPEPASQARVLSSSETPARTLPFTTGLIYDSVMLKHQCSCGDNSRHPEHAGRIQSIWSRLQERGLRSQCECLRGRKASLEELQSVHSERHVLLYGTNPLSRLKLDNGKLAGLLAQRMFVMLPCGGVGVDTDTIWNELHSSNAARWAAGSVTDLAFKVASRELKNGFAVVRPPGHHADHSTAMGFCFFNSVAIACRQLQQQSKASKILIVDWDVHHGNGTQQTFYQDPSVLYISLHRHDDGNFFPGSGAVDEVGAGSGEGFNVNVAWAGGLDPPMGDPEYLAAFRIVVMPIAREFSPDLVLVSAGFDAAEGHPAPLGGYHVSAKCFGYMTQQLMNLAGGAVVLALEGGHDLTAICDASEACVAALLGNRVDPLSEEGWKQKPNLNAIRSLEAVIRVHSKYWGCMQRLAS
|
C[C@H](C=C(/C)C=CC(=O)NO)C(=O)c1ccc(cc1)N(C)C
| 0.3
| 6.522879
|
CC(C=CC(=O)NO)=C[C@@H](C)C(=O)c1ccc(N(C)C)cc1
| 0.010792
|
AKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRML
|
c1ccc(cc1)c2ccc(c(c2)NC(=O)c3ccccc3)N
| 0.027
| 7.568636
|
Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1
| 0.681205
|
AKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRML
|
c1cc(ccc1c2ccc(c(c2)NC(=O)C3C[C@H]4CC[C@@H](C3)O4)N)F
| 0.519
| 6.284832
|
Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1C[C@@H]2CC[C@H](C1)O2
| -0.141815
|
AKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRML
|
CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3
| 0.0552
| 7.258061
|
CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
| 0.482101
|
AKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRML
|
c1ccc(cc1)NC(=O)CCCCCCC(=O)NO
| 0.182
| 6.739929
|
O=C(CCCCCCC(=O)Nc1ccccc1)NO
| 0.149938
|
AKKKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNELPYNDYFEYFGPDFKLHISPSNMTNQNTPEYMEKIKQRLFENLRML
|
c1cc(ccc1c2ccc(c(c2)NC(=O)C3CCOCC3)N)F
| 0.346
| 6.460924
|
Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1CCOCC1
| -0.028926
|
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNPNNPINNQK
|
CC=Cc1cc2c(s1)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O
| 0.35
| 6.455932
|
CC=Cc1cc2c(s1)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O
| -0.032127
|
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNPNNPINNQK
|
c1c(sc2c1[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)CCC3CC3
| 0.6
| 6.221849
|
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)c2sc(CCC3CC3)cc21
| -0.182192
|
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNPNNPINNQK
|
c1ccc2c(c1)C(=O)c3cc(ccc3O2)S(=O)(=O)N=C4NN=NN4
| 20
| 4.69897
|
O=c1c2ccccc2oc2ccc(S(=O)(=O)N=c3[nH]nn[nH]3)cc12
| -1.158478
|
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNPNNPINNQK
|
COc1ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O
| 1.42
| 5.847712
|
COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1
| -0.422044
|
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFFQTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIEVHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKAFQEAQKNNPNNPINNQK
|
C1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O
| 0.97
| 6.013228
|
O=C1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@@H]1Cc1c(F)c(F)c(F)c(F)c1F
| -0.315935
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
COc1ccc(cc1)C[C@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O
| 0.026
| 7.585027
|
COc1ccc(C[C@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1
| 0.691712
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
c1ccc(cc1)C(=O)c2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
| 11
| 4.958607
|
O=C(c1ccccc1)c1cccc(C2=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)c1
| -0.99203
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
c1cc2c(ccs2)cc1CC3=C([C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5
| 0.44
| 6.356547
|
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1
| -0.09584
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O
| 200
| 3.69897
|
O=C(O)[C@]1(O)C=C[C@@H](O)[C@H](O)C1
| -1.799557
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
COc1ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O
| 0.1
| 7
|
COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(=O)O)cc1
| 0.316664
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
Cc1ccc2c(c1)cc(s2)COC3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
| 0.0425
| 7.371611
|
Cc1ccc2sc(COC3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)cc2c1
| 0.554896
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O
| 15
| 4.823909
|
O=C(O)[C@]1(O)C=C(CCO)[C@@H](O)[C@H](O)C1
| -1.078382
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
C1[C@H]([C@@H](C(=O)[C@H]([C@]1(C(=O)O)O)Cc2c(c(c(c(c2F)F)F)F)F)O)O
| 0.074
| 7.130768
|
O=C1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@@H]1Cc1c(F)c(F)c(F)c(F)c1F
| 0.400497
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
CC(C)(C)NC(=O)C1=C[C@](C[C@H]([C@@H]1O)O)(C(=O)O)O
| 27
| 4.568636
|
CC(C)(C)NC(=O)C1=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
| -1.242032
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
c1ccc(cc1)OCCC[C@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O
| 0.14
| 6.853872
|
O=C(O)[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1
| 0.222984
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
c1ccc(cc1)C[C@H](C2=C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O
| 27
| 4.568636
|
O=C(O)[C@]1(O)C=C([C@H](O)Cc2ccccc2)[C@@H](O)[C@H](O)C1
| -1.242032
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
c1ccc(cc1)NC(=O)CCC2=C[C@](C[C@H](C2=O)O)(C(=O)O)O
| 2.3
| 5.638272
|
O=C(CCC1=C[C@@](O)(C(=O)O)C[C@@H](O)C1=O)Nc1ccccc1
| -0.556311
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
c1cc2c(ccs2)cc1C[C@H]3C(=O)[C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O
| 0.028
| 7.552842
|
O=C1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@H]1Cc1ccc2sccc2c1
| 0.671079
|
LIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEH
|
c1ccc2c(c1)cc(s2)COC3=C([C@](C[C@H]([C@@H]3O)O)(C(=O)O)O)Cc4cccs4
| 0.25
| 6.60206
|
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cccs1
| 0.061553
|
MPRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGAGSARA
|
c1ccc(cc1)Sc2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
| 0.38
| 6.420217
|
O=C(O)[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1
| -0.055023
|
MPRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGAGSARA
|
c1ccc(cc1)OCCC[C@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O
| 33
| 4.481486
|
O=C(O)[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1
| -1.297902
|
MPRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGAGSARA
|
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)F)O)O
| 15
| 4.823909
|
O=C(O)[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1
| -1.078382
|
MPRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGAGSARA
|
C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O
| 30
| 4.522879
|
O=C(O)[C@]1(O)C=C[C@@H](O)[C@H](O)C1
| -1.271366
|
MGSSHHHHHHSSGLQGTENLYFQSHMSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT
|
C1C(=CC(=O)NC1=O)C(=O)O
| 90
| 4.045757
|
O=C1C=C(C(=O)O)CC(=O)N1
| -1.577239
|
MASETTPEDWKALAADVRSEFQWAWQGYVAKAWGKDEINPVSGTSRSFFIEGHDLGLSLVEALDTLWIMGLDAEFQAGVDWVKANLSFDVDGNAQVFETNIRLVGGLLSAHLASGDPVLLAKARDLADRLAKAFEASPHGLPWRYVNLRTGAVSDPETNLAEIGTYLSEFGVLSQLTGERKYFDMAKRAMRHTLDRRSKIGLMAANIHAMTGAFTSRNASIDVYADSFYEYLWDAWALFGDEDCKRWAVECVDAQLAHQAKRYDGRLWFPMVDFETGAVTGTAQSELAAYYAGLLGQVGRKAQGDDYLASFTYLQATFGVIPESIDVTTGQPRRKHTGLRPEYPDACLNLWLIDRDPRYRRLAAIHYREMKATSRAAFGYTALKDITTRPMTQDDNCPGYWWSEQMKYYYLLFSDTPRIDYGQLQLSTEANVLRGFRKVLEHHHHHH
|
C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O
| 0.039
| 7.408936
|
O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O
| 0.578824
|
MASETTPEDWKALAADVRSEFQWAWQGYVAKAWGKDEINPVSGTSRSFFIEGHDLGLSLVEALDTLWIMGLDAEFQAGVDWVKANLSFDVDGNAQVFETNIRLVGGLLSAHLASGDPVLLAKARDLADRLAKAFEASPHGLPWRYVNLRTGAVSDPETNLAEIGTYLSEFGVLSQLTGERKYFDMAKRAMRHTLDRRSKIGLMAANIHAMTGAFTSRNASIDVYADSFYEYLWDAWALFGDEDCKRWAVECVDAQLAHQAKRYDGRLWFPMVDFETGAVTGTAQSELAAYYAGLLGQVGRKAQGDDYLASFTYLQATFGVIPESIDVTTGQPRRKHTGLRPEYPDACLNLWLIDRDPRYRRLAAIHYREMKATSRAAFGYTALKDITTRPMTQDDNCPGYWWSEQMKYYYLLFSDTPRIDYGQLQLSTEANVLRGFRKVLEHHHHHH
|
C1[C@@H]([C@H]([C@@H](C(=O)N1)O)O)CO
| 0.099
| 7.004365
|
O=C1NC[C@H](CO)[C@@H](O)[C@@H]1O
| 0.319462
|
MASETTPEDWKALAADVRSEFQWAWQGYVAKAWGKDEINPVSGTSRSFFIEGHDLGLSLVEALDTLWIMGLDAEFQAGVDWVKANLSFDVDGNAQVFETNIRLVGGLLSAHLASGDPVLLAKARDLADRLAKAFEASPHGLPWRYVNLRTGAVSDPETNLAEIGTYLSEFGVLSQLTGERKYFDMAKRAMRHTLDRRSKIGLMAANIHAMTGAFTSRNASIDVYADSFYEYLWDAWALFGDEDCKRWAVECVDAQLAHQAKRYDGRLWFPMVDFETGAVTGTAQSELAAYYAGLLGQVGRKAQGDDYLASFTYLQATFGVIPESIDVTTGQPRRKHTGLRPEYPDACLNLWLIDRDPRYRRLAAIHYREMKATSRAAFGYTALKDITTRPMTQDDNCPGYWWSEQMKYYYLLFSDTPRIDYGQLQLSTEANVLRGFRKVLEHHHHHH
|
C1[C@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O
| 0.481
| 6.317855
|
OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
| -0.120645
|
MASETTPEDWKALAADVRSEFQWAWQGYVAKAWGKDEINPVSGTSRSFFIEGHDLGLSLVEALDTLWIMGLDAEFQAGVDWVKANLSFDVDGNAQVFETNIRLVGGLLSAHLASGDPVLLAKARDLADRLAKAFEASPHGLPWRYVNLRTGAVSDPETNLAEIGTYLSEFGVLSQLTGERKYFDMAKRAMRHTLDRRSKIGLMAANIHAMTGAFTSRNASIDVYADSFYEYLWDAWALFGDEDCKRWAVECVDAQLAHQAKRYDGRLWFPMVDFETGAVTGTAQSELAAYYAGLLGQVGRKAQGDDYLASFTYLQATFGVIPESIDVTTGQPRRKHTGLRPEYPDACLNLWLIDRDPRYRRLAAIHYREMKATSRAAFGYTALKDITTRPMTQDDNCPGYWWSEQMKYYYLLFSDTPRIDYGQLQLSTEANVLRGFRKVLEHHHHHH
|
c1cn2c(n1)[C@H]([C@H]([C@@H]([C@H]2CO)O)O)O
| 0.047
| 7.327902
|
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21
| 0.526875
|
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQQTQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPEYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL
|
C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O
| 0.027
| 7.568636
|
O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O
| 0.681205
|
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQQTQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPEYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL
|
C(CNC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O
| 1,900
| 2.721246
|
O=C(CP(=O)(O)O)NCCNC(=O)CP(=O)(O)O
| -2.426355
|
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQQTQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPEYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL
|
c1c(cc(cc1NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O)C(=O)O
| 310
| 3.508638
|
O=C(CP(=O)(O)O)Nc1cc(NC(=O)CP(=O)(O)O)cc(C(=O)O)c1
| -1.921574
|
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQQTQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPEYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL
|
c1cc(cc(c1)NC(=O)CP(=O)(O)O)NC(=O)CP(=O)(O)O
| 420
| 3.376751
|
O=C(CP(=O)(O)O)Nc1cccc(NC(=O)CP(=O)(O)O)c1
| -2.006125
|
ANPLYQKHIISINDLSRDDLNLVLATAAKLKANPQPELLKHKVIASCFFEASTRTRLSFETSMHRLGASVVGFSDSANTSLGKKGETLADTISVISTYVDAIVMRHPQEGAARLATEFSGNVPVLNAGDGSNQHPTQTLLDLFTIQQTQGRLDNLHVAMVGDLKYGRTVHSLTQALAKFDGNRFYFIAPDALAMPEYILDMLDEKGIAWSLHSSIEEVMAEVDILYMTRVQKERLDPSEYANVKAQFVLRASDLHNAKANMKVLHPLPRVDEIATDVDKTPHAWYFQQAGNGIFARQALLALVLNRDLVL
|
C([C@@H](C(=O)N)NC(=O)CP(=O)(O)O)C(=O)O
| 2
| 5.69897
|
NC(=O)[C@H](CC(=O)O)NC(=O)CP(=O)(O)O
| -0.517399
|
MFYINSKYKIDLDKIMTKMKNKSVINIDDVDDEELLAILYTSKQFEKILKNNEDSKYLENKVFCSVFLEPSTRTRCSFDAAILKLGSKVLNITDMNSTSFYKGETVEDAFKILSTYVDGIIYRDPSKKNVDIAVSSSSKPIINAGNGTGEHPTQSLLDFYTIHNYFPFILDRNINKKLNIAFVGDLKNGRTVHSLSKLLSRYNVSFNFVSCKSLNIPKDIVNTITYNLKKNNFYSDDSIKYFDNLEEGLEDVHIIYMTRIQKERFTDVDEYNQYKNAFILSNKTLENTRDDTKILHPLPRVNEIKVEVDSNPKSVYFTQAENGLYVRMALLYLIFSSTSSAWSHPQFEK
|
c1ccc2cc(c(cc2c1)O)O
| 19.9
| 4.701147
|
Oc1cc2ccccc2cc1O
| -1.157082
|
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
|
COc1ccc(cc1OC)c2ccc3c(c2)cc(s3)C(N)N
| 5.9
| 5.229148
|
COc1ccc(-c2ccc3sc(C(N)N)cc3c2)cc1OC
| -0.818592
|
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
|
Cc1cc2c(cc1C)nc([nH]2)CCNC(=O)c3ccc(cc3)n4cnnc4
| 9
| 5.045757
|
Cc1cc2nc(CCNC(=O)c3ccc(-n4cnnc4)cc3)[nH]c2cc1C
| -0.93616
|
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGASALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
|
Cc1ccc2c(c1)c(c3n2C[C@](CC3)(c4ccccc4)NC(=O)c5ccc(cc5Cl)n6cnnc6)c7[nH]nnn7
| 0.0024
| 8.619789
|
Cc1ccc2c(c1)c(-c1nnn[nH]1)c1n2C[C@@](NC(=O)c2ccc(-n3cnnc3)cc2Cl)(c2ccccc2)CC1
| 1.355076
|
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGASALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
|
Cc1cc2c(cc1C)nc([nH]2)[C@@H](CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5
| 0.0036
| 8.443698
|
Cc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
| 1.242188
|
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGASALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
|
Cc1ncn(n1)c2ccc(c(c2)Cl)C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(C4)c5c6c(c(cn5)Cl)c(no6)N
| 0.0049
| 8.309804
|
Cc1ncn(-c2ccc(C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(c3ncc(Cl)c5c(N)noc35)C4)c(Cl)c2)n1
| 1.156352
|
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKITVVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVLNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGASALVLQYLRVPLVDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTGIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT
|
Cc1ccc(c2n1nc3c2C[C@](CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)O
| 0.462
| 6.335358
|
Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnnc2)cc1)C3
| -0.109424
|
MKHHHHHHPMSDYDIPTTENLYFQGAMATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
|
CC(C)NC[C@@H](c1ccc(c(c1)O)O)O
| 12
| 4.920819
|
CC(C)NC[C@H](O)c1ccc(O)c(O)c1
| -1.016255
|
MKHHHHHHPMSDYDIPTTENLYFQGAMATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
|
c1ccc2cc(ccc2c1)CNC[C@@H](c3ccc(c(c3)O)O)O
| 33
| 4.481486
|
Oc1ccc([C@@H](O)CNCc2ccc3ccccc3c2)cc1O
| -1.297902
|
ATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
|
C1CC[C@@H]2[C@@H](C1)N[Pt](N2)(Cl)Cl
| 37
| 4.431798
|
Cl[Pt]1(Cl)N[C@@H]2CCCC[C@H]2N1
| -1.329756
|
QFTDIDKLAVSTIRILAVDTVSKANSGHPGAPLGMAPAAHVLWSQMRMNPTNPDWINRDRFVLSNGHAVALLYSMLHLTGYDLSIEDLKQFRQLGSRTPGHPEFELPGVEVTTGPLGQGISNAVGMAMAQANLAATYNKPGFTLSDNYTYVFLGDGCLQEGISSEASSLAGHLKLGNLIAIYDDNKITIDGATSISFDEDVAKRYEAYGWEVLYVENGNEDLAGIAKAIAQAKLSKDKPTLIKMTTTIGYGSLHAGSHSVHGAPLKADDVKQLKSKFGFNPDKSFVVPQEVYDHYQKTILKPGVEANNKWNKLFSEYQKKFPELGAELARRLSGQLPANWESKLPTYTAKDSAVATRKLSETVLEDVYNQLPELIGGSADLTPSNLTRWKEALDFQPPSSGSGNYSGRYIRYGIREHAMGAIMNGISAFGANYKPYGGTFLNFVSYAAGAVRLSALSGHPVIWVATHDSIGVGEDGPTHQPIETLAHFRSLPNIQVWRPADGNEVSAAYKNSLESKHTPSIIALSRQNLPQLEGSSIESASKGGYVLQDVANPDIILVATGSEVSLSVEAAKTLAAKNIKARVVSLPDFFTFDKQPLEYRLSVLPDNVPIMSVEVLATTCWGKYAHQSFGIDRFGASGKAPEVFKFFGFTPEGVAERAQKTIAFYKGDKLISPLKKAF
|
Cc1ccc(c(n1)N)C[n+]2csc(c2C)CCO[P@](=O)(O)O[P@@](=O)(O)[O-]
| 0.064
| 7.19382
|
Cc1ccc(C[n+]2csc(CCO[P@](=O)(O)O[P@](=O)([O-])O)c2C)c(N)n1
| 0.440918
|
MSSRKELANAIRALSMDAVQKAKSGHPGAPMGMADIAEVLWRDFLKHNPQNPSWADRDRFVLSNGHGSMLIYSLLHLTGYDLPMEELKNFRQLHSKTPGHPEVGYTAGVETTTGPLGQGIANAVGMAIAEKTLAAQFNRPGHDIVDHYTYAFMGDGCMMEGISHEVCSLAGTLKLGKLIAFYDDNGISIDGHVEGWFTDDTAMRFEAYGWHVIRDIDGHDAASIKRAVEEARAVTDKPSLLMCKTIIGFGSPNKAGTHDSHGAPLGDAEIALTREQLGWKYAPFEIPSEIYAQWDAKEAGQAKESAWNEKFAAYAKAYPQEAAEFTRRMKGEMPSDFDAKAKEFIAKLQANPAKIASRKASQNAIEAFGPLLPEFLGGSADLAPSNLTLWSGSKAINEDAAGNYIHYGVREFGMTAIANGISLHGGFLPYTSTFLMFVEYARNAVRMAALMKQRQVMVYTHDSIGLGEDGPTHQPVEQVASLRVTPNMSTWRPCDQVESAVAWKYGVERQDGPTALILSRQNLAQQERTEEQLANIARGGYVLKDCAGQPELIFIATGSEVELAVAAYEKLTAEGVKARVVSMPSTDAFDKQDAAYRESVLPKAVTARVAVEAGIADYWYKYVGLNGAIVGMTTFGESAPAELLFEEFGFTVDNVVAKAKELLHHHHHH
|
C(C(C(C(C=O)O)O)O)OP(=O)(O)O
| 700
| 3.154902
|
O=CC(O)C(O)C(O)COP(=O)(O)O
| -2.148347
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3/C=C/c4ccccn4
| 0.0001
| 10
|
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1
| 2.239901
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
Cc1ccc(cc1C#Cc2cnc3n2nccc3)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
| 0.002
| 8.69897
|
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
| 1.405838
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC
| 0.004
| 8.39794
|
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1
| 1.212854
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
Cc1ccc(cc1C#Cc2cnc(n2C)C(=O)N)C(=O)Nc3ccc(c(c3)C(F)(F)F)CN4CCN(CC4)CCO
| 0.0358
| 7.446117
|
Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(C(N)=O)n1C
| 0.60266
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
Cc1ccc(cc1OC2CCN(CC2)C(=O)c3cccnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C
| 0.0242
| 7.616185
|
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1
| 0.711687
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl
| 1
| 6
|
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
| -0.324415
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F
| 33
| 4.481486
|
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
| -1.297902
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
c1cc(c(cc1N2C[C@@H](C(=N2)NC(=O)c3ccncc3)CCO)Cl)Cl
| 0.01
| 8
|
O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)C[C@@H]1CCO)c1ccncc1
| 0.957743
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
Cc1ccc(cc1/C=C/n2cnc3c2ncnc3NC4CC4)C(=O)Nc5cc(cc(c5)n6cc(nc6)C)C(F)(F)F
| 0.025
| 7.60206
|
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
| 0.702632
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
c1cc(c(cc1c2csc(n2)NC(=O)CC#N)Cl)Cl
| 0.01
| 8
|
N#CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
| 0.957743
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSIS
|
CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3/C=C/c4ccccn4
| 0.0038
| 8.420217
|
CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1
| 1.227135
|
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.