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
|
|---|---|---|---|---|---|
VPVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNIPIYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVAARLNTLAKGHSAVRPIILERLAQYLNEGITPAIPEIGSLGGDLAPLSHVASTLIGEGYVLRDGRPVETAQVLAERGIEPLELRFKEGLALINGTSGMTGLGSLVVGRALEQAQQAEIVTALLIEAVRGSTSPFLAEGHDIARPHEGQIDTAANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRSEIYLQKAYSLRAIPQVVGAVRDTLYHARHKLRIELNSANDNPLFFEGKEIFHGANFHGQPIAFAMDFVTIALTQLGVLAERQINRVLNRHLSYGLPEFLVSGDPGLHSGFAGAQYPATALVAENRTIGPASTQSVPSNGDNQDVVSMGLISARNARRVLSNNNKILAVEYLAAAQAVDISGRFDGLSPAAKATYEAVRRLVPTLGVDRYMADDIELVADALSRGEFLRAIARETDIQLR
|
COc1ccc(cc1)[C@H](C(C(=O)O)(F)F)N
| 5,300
| 2.275724
|
COc1ccc([C@@H](N)C(F)(F)C(=O)O)cc1
| -2.71197
|
QLHNGLDFSAKVIQGSLDSLPQEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKLKKYDNCWLALTDPRDVARIESKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGDGEFIKCLHSVGCPLPLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRPQDEEPCAHPNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEAGKVIMHDPFAMRPFFGYNFGKYLAHWLSMAHRPAAKLPKIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVPKEDALNLKGLGDVNVEELFGISKEFWEKEVEEIDKYLEDQVNADLPYEIERELRALKQRISQM
|
OC(=O)CS(O)(O)O
| 82.5
| 4.083546
|
O=C(O)CS(O)(O)O
| -1.553013
|
PQITLWQRPFVTVKIAGQLMEALLDTGADDTILEEEMSLPGRWTPKVVGGIGGFMKVRQYDQILVEICGHKVIGTVLVGPTPANIIGRNLLTQIGCTLNF
|
O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C.C
| 0.0082
| 8.086186
|
C.Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O
| 1.012995
|
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH
|
NCCCC[C@@H](C=O)N
| 125
| 3.90309
|
NCCCC[C@H](N)C=O
| -1.6687
|
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH
|
NCCCC[C@@H](C(=O)O)N
| 125
| 3.90309
|
NCCCC[C@H](N)C(=O)O
| -1.6687
|
AIDLCGMSQDELNECKPAVSKENPTSPSQPCCTALQHADFACLCGYKNSPWLGSFGVDPELASALPKQCGLANAPTC
|
C/C=C/C=C/CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC)O)O
| 0.06
| 7.221849
|
C/C=C/C=C/CCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC
| 0.458886
|
GATAVSEWTEYKTADGKTYYYNNRTLESTWEKPQELK
|
CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1)C
| 270
| 3.568636
|
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
| -1.883111
|
GSSGSSGGPDLQPKRDHVLHVTFPKEWKTSDLYQLFSAFGNIQISWIDDTSAFVSLSQPEQVQIAVNTSKYAESYRIQTYAEYVGKKQKGKQVKSGPSSG
|
O=P(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CN(c2c1nc(N)[nH]c2=O)C
| 45
| 4.346787
|
CN1CN([C@@H]2O[C@H](COP(=O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
| -1.384255
|
GSSGSSGLTQQSIGAAGSQKEGPEGANLFIYHLPQEFGDQDLLQMFMPFGNVVSAKVFIDKQTNLSKCFGFVSYDNPVSAQAAIQSMNGFQIGMKRLKVQLKRSKNDSKSGPSSG
|
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(=O)[nH]c1=O
| 1.9
| 5.721246
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@@H](CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@@H]5[C@@H](CO[P@@](=O)(O)O[C@@H]6[C@@H](CO[P@](=O)(O)O[C@@H]7[C@@H](CO)O[C@@H](n8ccc(=O)[nH]c8=O)[C@@H]7O)O[C@@H](n7cnc8c(=O)[nH]c(N)nc87)[C@@H]6O)O[C@@H](n6ccc(=O)[nH]c6=O)[C@@H]5O)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@@H]4O)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.503118
|
GSSGSSGNRANPDPNCCLGVFGLSLYTTERDLREVFSKYGPIADVSIVYDQQSRRSRGFAFVYFENVDDAKEAKERANGMELDGRRIRVDFSITKRPHT
|
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1NC=N[C@@H]2N)O)O)n1cnc2c1NC=N[C@H]2N)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1NC=N[C@@H]2N)O)O)n1cnc2c1NC=N[C@H]2N)O)O)n1cnc2c1nc(N)[nH]c2=O
| 1.5
| 5.823909
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@@](=O)(O)O[C@@H]5[C@@H](CO)O[C@@H](n6cnc7c(=O)[nH]c(N)nc76)[C@@H]5O)O[C@@H](n5cnc6c5NC=N[C@H]6N)[C@@H]4O)O[C@@H](n4cnc5c4NC=N[C@@H]5N)[C@@H]3O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=N[C@H]5N)[C@H](O)[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=N[C@@H]5N)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1
| -0.437303
|
GYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
CC[C@@H]([C@@H](C=O)N)C
| 49
| 4.309804
|
CC[C@H](C)[C@H](N)C=O
| -1.407964
|
GYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
N[C@H](C(=O)O)C(C)C
| 49
| 4.309804
|
CC(C)[C@H](N)C(=O)O
| -1.407964
|
NYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTAAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGHAVFLDARRFCEHLTQDEFPAQSLAASIYVETGVRSMERGIISAGRNNVTGEHHRPKLETVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRFFTARFDYI
|
OC(=O)CCc1ccc(cc1)O
| 1,250
| 2.90309
|
O=C(O)CCc1ccc(O)cc1
| -2.309779
|
QHGELQYLRQVEHIMRCGFKKEDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVRIWDANGSRDFLDSLGFSARQEGDLGPVYGFQWRHFGADYKDMDSDYSGQGVDQLQKVIDTIKTNPDDRRIIMCAWNPKDLPLMALPPCHALCQFYVVNGELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLQPGDFVHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVETIDDFKVEDFQIEGYNPHPTI
|
OC(=O)/C=C/[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C
| 0.029
| 7.537602
|
Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](/C=C/C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
| 0.661309
|
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CC[C@@H](C1=C[C@@H]([C@H](C(=O)O1)[C@H](c1cccc(c1)NC(=O)CCNC(=O)OC(C)(C)C)C1CC1)O)Cc1ccccc1
| 0.041
| 7.387216
|
CC[C@H](Cc1ccccc1)C1=C[C@H](O)[C@@H]([C@H](c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)C(=O)O1
| 0.5649
|
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYG
|
O=C(C[C@H](c1ccccc1)NC(=O)OCc1ccccc1)Nc1n[nH]c(=S)s1
| 0.31
| 6.508638
|
O=C(C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)Nc1n[nH]c(=S)s1
| 0.001662
|
VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)F)NC(=O)[C@@H](NC(=O)[C@H](/C=C/CN=C(N)N)N)CC(C)C)C
| 1.3
| 5.886056
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)/C=C/CN=C(N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
| -0.397462
|
VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL
|
O=Cc1nn(c(n1)C)c1cc(Cl)cc(c1)Cl
| 1.3
| 5.886056
|
Cc1nc(C=O)nn1-c1cc(Cl)cc(Cl)c1
| -0.397462
|
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR
|
O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O
| 84.400002
| 4.073658
|
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -1.559352
|
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR
|
O[C@H]1CO[C@@H]([C@@H]([C@@H]1O)O)C(=O)O
| 84.400002
| 4.073658
|
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
| -1.559352
|
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR
|
O[C@H]1C[C@H](O[C@@H]([C@@H]1O)O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)C(=O)O
| 310.5
| 3.507938
|
O=C(O)[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]2O)O1
| -1.922023
|
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR
|
O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O
| 5.3
| 5.275724
|
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -0.788733
|
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR
|
O[C@H]1CO[C@@H]([C@@H]([C@@H]1O)O)C(=O)O
| 5.3
| 5.275724
|
O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
| -0.788733
|
MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEE
|
OP(=O)(Oc1c(ccc(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
| 0.08
| 7.09691
|
O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1OP(=O)(O)O
| 0.378791
|
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
CNCc1ccc(cc1)c1ncnc2c1nc[nH]2
| 5.2
| 5.283997
|
CNCc1ccc(-c2ncnc3[nH]cnc23)cc1
| -0.78343
|
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
NCCc1ccc(cc1)[C@@H]1C=NN=C1C
| 5.2
| 5.283997
|
CC1=NN=C[C@H]1c1ccc(CCN)cc1
| -0.78343
|
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
NC[C@@H](c1ccc(cc1)Cl)c1ccc(cc1)C1=CN=NC1
| 0.0325
| 7.488117
|
NC[C@@H](c1ccc(Cl)cc1)c1ccc(C2=CN=NC2)cc1
| 0.629585
|
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
NC[C@H](c1ccc(cc1)Cl)c1ccc(cc1)C1=CN=NC1
| 0.28
| 6.552842
|
NC[C@H](c1ccc(Cl)cc1)c1ccc(C2=CN=NC2)cc1
| 0.03
|
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)C1=CN=NC1
| 0.018
| 7.744728
|
Clc1ccc(C2(c3ccc(C4=CN=NC4)cc3)CCNCC2)cc1
| 0.794093
|
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
NC[C@H](c1ccccc1)c1ccc(cc1)Cl
| 77
| 4.113509
|
NC[C@H](c1ccccc1)c1ccc(Cl)cc1
| -1.533804
|
GVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
|
CCCN(CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)C
| 0.12
| 6.920819
|
CCCN(C)CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C=O)[C@@H](C)O
| 0.265902
|
KEEAQETRAQIIEAAERAFYKRGVARTTLADIAELAGVTRGAIYWHFNNKAELVQALLDSLHETHDHLARASESEDEVDPLGCMRKLLLQVFNELVLDARTRRINEILHHKCEFTDDMCEIRQQRQSAVLDCHKGITLALANAVRRGQLPGELDAERAAVAMFAYVDGLIRRWLLLPDSVDLLGDVEKWVDTGLDMLRLSPALRK
|
Oc1ccc(cc1)[C@@H]1C[C@H](O)c2c(O1)cc(cc2O)O
| 18
| 4.744728
|
Oc1ccc([C@@H]2C[C@H](O)c3c(O)cc(O)cc3O2)cc1
| -1.129144
|
NTNIAVYWGQNSAGTQESLATYCESSDADIFLLSFLNQFPTLGLNFANACSDTFSDGLLHCTQIAEDIETCQSLGKKVLLSLGGASGSYLFSDDSQAETFAQTLWDTFGEGTGASERPFDSAVVDGFDFDIENNNEVGYSALATKLRTLFAEGTKQYYLSAAPQCPYPDASVGDLLENADIDFAFIQFYNNYCSVSGQFNWDTWLTYAQTVSPNKNIKLFLGLPGSASAAGSGYISDTSLLESTIADIASSSSFGGIALWDASQAFSNELNGEPYVEILKNLLTS
|
ClC1=N[C@@H]2C(=N1)N(C)C(=O)N(C2=O)C
| 513.333313
| 3.289601
|
CN1C(=O)[C@@H]2N=C(Cl)N=C2N(C)C1=O
| -2.061995
|
NTNIAVYWGQNSAGTQESLATYCESSDADIFLLSFLNQFPTLGLNFANACSDTFSDGLLHCTQIAEDIETCQSLGKKVLLSLGGASGSYLFSDDSQAETFAQTLWDTFGEGTGASERPFDSAVVDGFDFDIENNNEVGYSALATKLRTLFAEGTKQYYLSAAPQCPYPDASVGDLLENADIDFAFIQFYNNYCSVSGQFNWDTWLTYAQTVSPNKNIKLFLGLPGSASAAGSGYISDTSLLESTIADIASSSSFGGIALWDASQAFSNELEPYVEILKNLLTSAS
|
C1N=C(NCc2ccco2)C2=NC=NC2=N1
| 3.2
| 5.49485
|
C1=NC2=NCN=C(NCc3ccco3)C2=N1
| -0.648256
|
KKIIETQRAPGAIGPYVQGVDLGSMVFTSGQIPVCPQTGEIPADVQDQARLSLENVKAIVVAAGLSVGDIIKMTVFITDLNDFATINEVYKQFFDEHQATYPTRSCVQVARLPKDVKLEIEAIAVRS
|
C/C=C(/C(=O)O)\O
| 2,000
| 2.69897
|
C/C=C(\O)C(=O)O
| -2.440636
|
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER
|
NCC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](CC)C)CC(C)C)CC(=O)N)CC(=O)N)C(=O)N)CO)CCCN=C(N)N)CCC3
| 0.0017
| 8.769551
|
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
| 1.451086
|
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER
|
NCC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](CC)C)CC(C)C)CC(=O)N)CC(=O)N)C(=O)N)CO)CCCN=C(N)N)CCC3
| 0.0017
| 8.769551
|
CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
| 1.451086
|
PLAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEWCFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTFPAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITDKFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKPIVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSYKNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSLSSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKVNEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSPIDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPFS
|
O=c1[nH]c(=O)c2=NCN=c2[nH]1
| 1.96
| 5.707744
|
O=c1[nH]c(=O)c2c([nH]1)=NCN=2
| -0.511774
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
CNS(=O)(=O)c1ccc(cc1)c1ccc(o1)/C=C/1\SC(=N)NC1=O
| 0.12
| 6.920819
|
CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1
| 0.265902
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
NC1=NC(=O)[C@H](S1)Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)N
| 0.18
| 6.744728
|
NC1=NC(=O)[C@@H](Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1
| 0.153014
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
NC1=NC(=O)[C@@H](S1)Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)N
| 0.18
| 6.744728
|
NC1=NC(=O)[C@H](Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1
| 0.153014
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
NC1=NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)C(=O)O)/S1
| 47.333332
| 4.324833
|
NC1=NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1
| -1.398329
|
QPVVKSLLDSKGIHYNQGNPYNLLTPVIEKVKPGEQSFVGQHAATGCVATATAQIMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQYNWNNILPTYSGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKENFGYNQSVHQINRSDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVIDGADGRNFYHVNWGWGGVSDGFFRLDALNPSALGAGGFNGYQSAVVGIKP
|
CC(C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@H](CC(=O)O)O)C
| 27
| 4.568636
|
CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCN=C(N)N
| -1.242032
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
NC1=NC(=O)/C(=C/c2ccc(o2)c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)/S1
| 0.61
| 6.21467
|
NC1=NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1
| -0.186794
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
NC1=NC(=O)/C(=C(/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)\C)/S1
| 0.03
| 7.522879
|
C/C(=C1/SC(N)=NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
| 0.65187
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
O=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1
| 24
| 4.619789
|
NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1
| -1.209239
|
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
N[C@@H](Cc1ccccc1)COc1cncc(c1)C1=C[C@H]2C(=NN=C2C)C=C1
| 0.015
| 7.823909
|
CC1=NN=C2C=CC(c3cncc(OC[C@@H](N)Cc4ccccc4)c3)=C[C@H]12
| 0.844854
|
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
N[C@@H](CC1=c2ccccc2=NC1)COc1cncc(c1)c1ccc2c(c1)c(C)[nH]n2
| 0.00016
| 9.79588
|
Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)CC4=c5ccccc5=NC4)c3)cc12
| 2.109044
|
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
N[C@@H](Cc1cccc(c1)OCC1CCCCC1)COc1cncc(c1)C1=C[C@H]2C(=NN=C2C)C=C1
| 2.453333
| 5.610243
|
CC1=NN=C2C=CC(c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)=C[C@H]12
| -0.57428
|
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
|
N[C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)C1=CC2=C(C)N=N[C@H]2C=C1
| 0.01
| 8
|
CC1=C2C=C(c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)C=C[C@@H]2N=N1
| 0.957743
|
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK
|
O=C1CC(=NC(=N1)N)CCc1ccccc1
| 220
| 3.657577
|
NC1=NC(=O)CC(CCc2ccccc2)=N1
| -1.826093
|
SARILVVDDIEANVRLLEAKLTAEYYEVSTAMDGPTALAMAARDLPDIILLDVMMPGMDGFTVCRKLKDDPTTRHIPVVLITALDGRGDRIQGLESGASDFLTKPIDDVMLFARVRSLTRFKLVIDELRQREASGRRMGVIAGAAARLDGLGGRVLIVDDNERQAQRVAAELGVEHRPVIESDPEKAKISAGGPVDLVIVNAAAKNFDGLRFTAALRSEERTRQLPVLAMVDPDDRGRMVKALEIGVNDILSRPIDPQELSARVKTQIQRKRYTDYLRNNLDHSLELAVTDQLTGLHNRRYMTGQLDSLVKRATLGGDPVSALLIDIDFFKKINDTFGHDIGDEVLREFALRLASNVRAIDLPCRYGGEEFVVIMPDTALADALRIAERIRMHVSGSPFTVAHGREMLNVTISIGVSATAGEGDTPEALLKRADEGVYQAKASGRNAVVGKAAHHHHHH
|
O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1[nH]c(N)nc2=O)O)O)n1cnc2c1[nH]c(N)nc2=O
| 0.5
| 6.30103
|
Nc1nc(=O)c2ncn([C@@H]3O[C@H]4CO[P@@](=O)(O)O[C@@H]5[C@@H](CO[P@@](=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@@H]5O)c2[nH]1
| -0.131431
|
SARILVVDDIEANVRLLEAKLTAEYYEVSTAMDGPTALAMAARDLPDIILLDVMMPGMDGFTVCRKLKDDPTTRHIPVVLITALDGRGDRIQGLESGASDFLTKPIDDVMLFARVRSLTRFKLVIDELRQREASGRRMGVIAGAAARLDGLGGRVLIVDDNERQAQRVAAELGVEHRPVIESDPEKAKISAGGPVDLVIVNAAAKNFDGLRFTAALRSEERTRQLPVLAMVDPDDRGRMVKALEIGVNDILSRPIDPQELSARVKTQIQRKRYTDYLRNNLDHSLELAVTDQLTGLHNRRYMTGQLDSLVKRATLGGDPVSALLIDIDFFKKINDTFGHDIGDEVLREFALRLASNVRAIDLPCRYGGEEFVVIMPDTALADALRIAERIRMHVSGSPFTVAHGREMLNVTISIGVSATAGEGDTPEALLKRADEGVYQAKASGRNAVVGKAAHHHHHH
|
O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@@H]3O[C@H]([C@@H]([C@@H]3O[P@](=O)(OC[C@@H]2O[C@H]1n1cnc2c1[nH]c(N)nc2=O)O)O)n1cnc2c1[nH]c(N)nc2=O
| 0.5
| 6.30103
|
Nc1nc(=O)c2ncn([C@@H]3O[C@H]4CO[P@](=O)(O)O[C@@H]5[C@H](CO[P@](=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@@H]5O)c2[nH]1
| -0.131431
|
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=O)NCC(C(=O)N)(C)C)C(C)C)O)N
| 0.0006
| 9.221848
|
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
| 1.741044
|
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
CCCCNC(=O)[C@@H](C[C@@H]([C@H](C[C@@H](C(C)C)Cc1ccc(c(c1)OCCCOC)OC)N)O)C
| 0.0004
| 9.39794
|
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
| 1.853933
|
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
CCCCNC(=O)[C@@H](C[C@H]([C@H](C[C@@H](COC(=O)c1cn(c2c1cccc2)Cc1ccccc1)C)N)O)C
| 0.003
| 8.522879
|
CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12
| 1.292949
|
NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
CCCCNC(=O)[C@@H](/C=C(/[C@H](C[C@@H](COC(=O)c1cn(c2c1cccc2)Cc1ccccc1)C)N)\O)C
| 0.003
| 8.522879
|
CCCCNC(=O)[C@H](C)/C=C(\O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12
| 1.292949
|
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
CCCCNC(=O)[C@@H](C[C@@H]([C@H](C[C@@H](C(C)C)CNC(=O)c1ccccc1OCCCOC)N)O)C
| 0.0009
| 9.045757
|
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C
| 1.628156
|
NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
CCCCNC(=O)[C@@H](C[C@@H]([C@H](C[C@H](CNC(=O)c1ccccc1OCCCOC)C)N)O)C
| 0.024
| 7.619789
|
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
| 0.713997
|
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
|
CCCCNC(=O)[C@@H](C[C@@H]([C@H](CC(CC(=O)N1C[C@@H](Cc2c1cccc2)C(=O)OC)(C)C)N)O)C
| 0.0034
| 8.468521
|
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21
| 1.258102
|
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C=O)C)CCCCN)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)CCSC)CCC(=O)N)C)CCCN=C(N)N
| 0.05
| 7.30103
|
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O)[C@@H](C)O)[C@@H](C)O
| 0.509648
|
GKLESIKSKGQLIVGVKNDVPHYALLDQATGEIKGFEVDVAKLLAKSILGDDKKIKLVAVNAKTRGPLLDNGSVDAVIATFTITPERKRIYNFSEPYYQDAIGLLVLKEKKYKSLADMKGANIGVAQAATTKKAIGEAAKKIGIDVKFSEFPDYPSIKAALDAKRVDAFSVDKSILLGYVDDKSEILPDSFEPQSYGIVTKKDDPAFAKYVDDFVKEHKNEIDALAKKWGL
|
OC(=O)C[C@@H](C(=O)O)N
| 1.9
| 5.721246
|
N[C@@H](CC(=O)O)C(=O)O
| -0.503118
|
HMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL
|
O=C(NC[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)CCc1nc2c([nH]1)cccc2
| 391.600006
| 3.407157
|
Nc1ccn([C@@H]2O[C@@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1
| -1.986632
|
SHMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL
|
O=C(NC[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)[nH]c1=O)CCc1nc2c([nH]1)cccc2
| 391.600006
| 3.407157
|
N=c1ccn([C@@H]2O[C@@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.986632
|
SHMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL
|
O=C(Cc1nc2c([nH]1)cccc2)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N
| 85.800003
| 4.066513
|
Nc1ccn([C@@H]2O[C@H](CNC(=O)Cc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1
| -1.563933
|
SHMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL
|
O=C(Cc1nc2c([nH]1)cccc2)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)[nH]c1=O
| 85.800003
| 4.066513
|
N=c1ccn([C@@H]2O[C@H](CNC(=O)Cc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.563933
|
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
|
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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](O)C)C)C(C)C)[C@H](O)C)CC(=O)N)Cc1ccc(cc1)O)CC(C)C)N
| 2.2
| 5.657578
|
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)O
| -0.543935
|
ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ
|
CCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O
| 116
| 3.935542
|
CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
| -1.647895
|
EFARPCIPKSFGYSSVVCVCNATYCDSFDPPTPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ
|
CCCCCCCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O
| 0.3
| 6.522879
|
CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
| 0.010792
|
GGVVLRVVTVLEEPFVMVSENVLGKPKKYQGFSIDVLDALSNYLGFNYEIYVAPDHKYGSPQEDGTWNGLVGELVFKRADIGISALTITPDRENVVDFTTRYMDYSVGVLLRRGTSIQSLQDLSKQTDIPYGTVLDSAVYQHVRMKGLNPFERDSMYSQMWRMINRNNVLESQAGIQKVKYGNYAFVWDAAVLEYVAINDPDCSFYTVGADRGYGIALQHGSPYRDVFSQRILELQQSGDMDILKHKWWPKNG
|
OC[C@H](C(=O)O)N
| 1,000
| 3
|
N[C@H](CO)C(=O)O
| -2.247652
|
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGRLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL
|
Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)C
| 1.5
| 5.823909
|
CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
| -0.437303
|
ERTRRAILDAAMLVLADHPTAALGDIAAAAGVGRSTVHRYYPERTDLLRALARHVHDLSNAAIERADPTSGPVDAALRRVVESQLDLGPIVLFVYYEPSILADPELAAYFDIGDEAIVEVLNRASYPPGWARRVFWALMQAGYEAAKDGMPRHQIVDAIMTSLTSGIITLP
|
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N
| 2.1895
| 5.659655
|
Nc1ccc2cc3ccc(N)cc3nc2c1
| -0.542603
|
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGL
|
NC1=NC=C2C(=NC(=C(C2)c2c(Br)cccc2Br)N)N1
| 0.00088
| 9.055517
|
NC1=NC=C2CC(c3c(Br)cccc3Br)=C(N)N=C2N1
| 1.634413
|
LVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHV
|
ONC(=O)CCCCC[C@H](C(=O)NCCC1=C(N=C2[C@@H]1C=CC=C2)c1ccccc1)NC(=O)CC1=C(C)N=C2C1=CC(=CC2)OC
| 0.16
| 6.79588
|
COC1=CCC2=NC(C)=C(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCC3=C(c4ccccc4)N=C4C=CC=C[C@@H]43)C2=C1
| 0.185807
|
LVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHV
|
ONC(=O)CCCCC[C@H](C(=O)NCCC1=c2ccccc2=N[C@H]1c1ccccc1)NC(=O)CC1=C(C)N=C2C1=CC(=CC2)OC
| 0.16
| 6.79588
|
COC1=CCC2=NC(C)=C(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCC3=c4ccccc4=N[C@H]3c3ccccc3)C2=C1
| 0.185807
|
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI
|
NC(=O)[C@@H](/N=C/c1ccc(cc1)OCc1cccc(c1)F)C
| 0.45
| 6.346787
|
C[C@H](/N=C/c1ccc(OCc2cccc(F)c2)cc1)C(N)=O
| -0.102097
|
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI
|
O=Cc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
| 0.4
| 6.39794
|
O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
| -0.069304
|
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI
|
CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
| 0.1
| 7
|
CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
| 0.316664
|
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLI
|
C=NCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
| 0.1
| 7
|
C=NCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
| 0.316664
|
SHMSTGDFLTKGIELVQKAIDLDTATQYEEAYTAYYNGLDYLMLALKYEKNPKSKDLIRAKFTEYLNRAEQLKKHLESEEAN
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C=O)CCCCN)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)CC(=O)O)CC(=O)O)CC(=O)O)CC(C)C)CCC(=O)N)C)CCCN=C(N)N)CC(C)C)CC(=O)N)CC(C)C
| 28
| 4.552842
|
CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCC(N)=O)[C@@H](C)O
| -1.252157
|
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSI
|
CO[C@@H](C(=O)n1cc2c(c1)c(n[nH]2)NC(=O)c1ccc(cc1)N1CCN(CC1)C)c1ccccc1
| 0.005
| 8.30103
|
CO[C@@H](C(=O)n1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2c1)c1ccccc1
| 1.150727
|
KWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSI
|
CO[C@@H](C(=O)N1C[C@H]2C(=NN=C2NC(=O)c2ccc(cc2)N2CCN(CC2)C)C1)c1ccccc1
| 0.005
| 8.30103
|
CO[C@@H](C(=O)N1CC2=NN=C(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[C@H]2C1)c1ccccc1
| 1.150727
|
GSMDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWT
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C=O)[C@H](O)C)[C@H](O)C)C)CO)N
| 0.261
| 6.58336
|
CC(C)[C@@H](C=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)OP(=O)(O)O)[C@@H](C)O)[C@@H](C)O
| 0.049564
|
SKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQAAKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVRAERNVLIFDLGGGTFDVSILTTEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILSG
|
O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.28
| 6.552842
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.03
|
SNSSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLTGG
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
| 24.5
| 4.610834
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.21498
|
EHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATTKNRFVV
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CN(c2c1[nH]c(N)nc2=O)Cc1ccccc1)COP(=O)(O)O
| 6.95
| 5.158015
|
Nc1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2Cc1ccccc1
| -0.864194
|
EHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATTKNRFVV
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CN(c2c1[nH]c(N)nc2=O)Cc1ccc(cc1)F)COP(=O)(O)O
| 1.96
| 5.707744
|
Nc1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2Cc1ccc(F)cc1
| -0.511774
|
SNSSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLTGG
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 12.5
| 4.90309
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.027621
|
SNSSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLTGG
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 12.5
| 4.90309
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.027621
|
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
|
C[As](C)C.CCO[C@H](C(F)(F)F)c1ccccc1N(=O)=O
| 29
| 4.537602
|
CCO[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)F.C[As](C)C
| -1.261927
|
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
|
C[As](CCO[C@H](C(F)(F)F)c1ccccc1N(=O)=O)C.C
| 29
| 4.537602
|
C.C[As](C)CCO[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)F
| -1.261927
|
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT
|
C[As](CCO[C@H](C(F)(F)F)c1ccccc1N(=O)=O)C.C
| 0.02
| 7.69897
|
C.C[As](C)CCO[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)F
| 0.764759
|
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
O=c1cc(CCc2ccc3c(c2)N=CC3)nc([nH]1)N
| 86
| 4.065502
|
Nc1nc(CCc2ccc3c(c2)N=CC3)cc(=O)[nH]1
| -1.564581
|
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
COc1cccc(c1)c1cccc(c1)[C@@]1(C)N[C@@H](N)N(C(=O)C1)C
| 0.63
| 6.200659
|
COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)[C@H](N)N3)c2)c1
| -0.195776
|
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN
|
COc1cccc(c1)c1cccc(c1)CC[C@]1(C)CC(=O)N(C(=N1)N)C
| 0.42
| 6.376751
|
COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
| -0.082888
|
PILKEILIEAPSYAPNSFTFDSTNKGFYTSVQDGRVIKYEGPNSGFVDFAYASPYWNKAFCENSTDAEKRPLCGRTYDISYNLQNNQLYIVDCYYHLSVVGSEGGHATQLATSVDGVPFKWLYAVTVDQRTGIVYFTDVSTLYDDRGVQQIMDTSDKTGRLIKYDPSTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQIVKYWLEGPKKGTAEVLVKIPNPGNIKRNADGHFWVSSSEELDGNMHGRVDPKGIKFDEFGNILEVIPLPPPFAGEHFEQIQEHDGLLYIGTLFHGSVGILVY
|
CC[C@H]1[C@@H](OC=C([C@H]1CCNCCC1=CN=C2C1=CCC=C2)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
| 0.003
| 8.522879
|
CC[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCNCCC1=CN=C2C=CCC=C12
| 1.292949
|
SHMDIRQMNKTHLEHWRGLRKQLWPGHPDDAHLADGEEILQADHLASFIAMADGVAIGFADASIRHDYVNGCDSSPVVFLEGIFVLPSFRQRGVAKQLIAAVQRWGTNKGCREMASDTSPENTISQKVHQALGFEETERVIFYRKRC
|
O=C(NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O)N)[C@@H]([C@H]([C@@H]1O)O)N)CCSC/C=N\C(=O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
| 41
| 4.387216
|
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)/N=C\CSCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
| -1.358337
|
MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDWGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS
|
CCCCCCCCCC(=O)N[C@H]1CCSC1=O
| 432.350006
| 3.364165
|
CCCCCCCCCC(=O)N[C@H]1CCSC1=O
| -2.014194
|
GVEITEGVTVTAKGNTEGNTADLAIDGDLSTYWESSNDYKWIEVDLGGIYELSKIEIFNKDEAVYKYNIYASEDGENFNKIAYKNNDNVSDSNGNMHTIDNVRAGKIRIDVVQNSNSDRVNIAEINVFGKNTGESLPEVKKIATSNFSETPWATEYEKFNSDSAYANEKTLNEIKNLVGRVIGREFKDKFIFEIRDQLNGNDVFEVSDSGDGKVLIKGNNGVSLASGFNYYLKNYCNVSYNPIMGSNLKMPETMPSVGERVVIDTPYEHRYALNFCTYSYTMSFWDWDQYEEFLDWCAMNGVNLVLDIIGQEEVLRRTLNEFGYSDEEVKEFISGPAYFAWFYMQNMTGFGGPLPNDWFEQRAELGRKMHDRMQSFGINPVLQGYSGMVPRDFKEKNQEAQTISQGGWCGFDRPDMLKTYVNEGEADYFQKVADVFYEKQKEVFGDVTNFYGVDPFHEGGNTGDLDNGKIYEIIQNKMIEHDNDAVWVIQNWQGNPSNNKLEGLTKKDQAMVLDLFSEVSPDWNRLEERDLPWIWNMLHNFGGRMGMDAAPEKLATEIPKALANSEHMVGIGITPEAINTNPLAYELLFDMAWTRDQINFRTWTEDYIERRYGKTNKEILEAWNIILDTAYKKRNDYYQGAAESIINARPGFGIKSASTWGHSKIVYDKSEFEKAIEIFAKNYDEFKDSDAFLYDFADILKQLLANSAQEYYEVMCNAYNNGNGEKFKFVSGKFLELIKLQERVLSTRPEFLIGNWIEDARTMLKDSDDWTKDLFEFNARALVTTWGSRNNADGGGLKDYSNRQWSGLTEDYYYARWEKWINGLQAELDGGAKAPNIDWFKMEYDWVNKKSDTDKLYPTEASNENLGELAKIAMESYSVTNMD
|
OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
| 0.0036
| 8.443698
|
CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
| 1.242188
|
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
|
CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(C(C)C)c(cc1O)O
| 0.021
| 7.677781
|
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
| 0.751175
|
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.