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 |
|---|---|---|---|---|---|
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | COC(=O)C[C@@H]1Nc2ccc(cc2CN(C)C1=O)C(=O)N(C)Cc1cc2ccccc2n1C | 100 | 4 | COC(=O)C[C@@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O | -1.606573 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)c1ccc2NCC(=O)N(C)Cc2c1 | 2.5 | 5.60206 | CN1Cc2cc(C(=O)N(C)Cc3cc4ccccc4n3C)ccc2NCC1=O | -0.579526 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)c(CN(C)C(C)=O)c1 | 4.7 | 5.327902 | CC(=O)N(C)Cc1cc(C(=O)N(C)Cc2cc3ccccc3n2C)ccc1N | -0.755283 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)c1cccc(CN(C)C(C)=O)c1 | 121 | 3.917215 | CC(=O)N(C)Cc1cccc(C(=O)N(C)Cc2cc3ccccc3n2C)c1 | -1.659645 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)cc1 | 2.6 | 5.585027 | CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)cc1 | -0.590446 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1ccc(N)nc1 | 4.2 | 5.376751 | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1 | -0.723967 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc(N)nc1 | 4.3 | 5.366531 | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc(N)nc1 | -0.730518 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)CCc1ccc(N)nc1 | 97.400002 | 4.011441 | CN(Cc1cc2ccccc2n1C)C(=O)CCc1ccc(N)nc1 | -1.599238 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)nc1 | 19.200001 | 4.716699 | CN(Cc1cc2ccccc2n1C)C(=O)c1ccc(N)nc1 | -1.147112 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1ccc(N)cc1 | 9 | 5.045757 | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)cc1 | -0.93616 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cccnc1 | 15.2 | 4.818156 | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cccnc1 | -1.08207 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc(N)c(C)c1 | 0.91 | 6.040958 | Cc1cc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cnc1N | -0.298157 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NCCCc2c1 | 2.3 | 5.638272 | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCCN2 | -0.556311 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1ccc(NC(C)=O)nc1 | 0.3 | 6.522879 | CC(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cn1 | 0.010792 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc(NC(C)=O)c(C)c1 | 0.94 | 6.026872 | CC(=O)Nc1ncc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cc1C | -0.307188 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.05 | 7.30103 | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | 0.509648 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1cn(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.13 | 6.886056 | CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | 0.243617 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1c(C)[nH]c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.05 | 7.30103 | Cc1[nH]c2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | 0.509648 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.06 | 7.221849 | Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc2n1C | 0.458886 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1c(C)n(C)c2c(C)cccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.02 | 7.69897 | Cc1cccc2c(CN(C)C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)c(C)n(C)c12 | 0.764759 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | CN(Cc1cn(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.07 | 7.154902 | CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | 0.415968 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | CN(Cc1c(C)[nH]c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.06 | 7.221849 | Cc1[nH]c2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | 0.458886 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.03 | 7.522879 | Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc2n1C | 0.65187 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | CN(Cc1c(C)n(C)c2c(C)cccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.07 | 7.154902 | Cc1cccc2c(CN(C)C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)c(C)n(C)c12 | 0.415968 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 0.43 | 6.366531 | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | -0.089439 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc(N)c(C)c1 | 6.1 | 5.21467 | Cc1cc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cnc1N | -0.827873 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NCCCc2c1 | 2.7 | 5.568636 | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCCN2 | -0.600953 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1ccc(NC(C)=O)nc1 | 1.3 | 5.886056 | CC(=O)Nc1ccc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cn1 | -0.397462 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc(NC(C)=O)c(C)c1 | 7.6 | 5.119186 | CC(=O)Nc1ncc(/C=C/C(=O)N(C)Cc2cc3ccccc3n2C)cc1C | -0.889086 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.56 | 6.251812 | CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | -0.162984 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1cn(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.39 | 6.408936 | CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | -0.062255 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1c(C)[nH]c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.13 | 6.886056 | Cc1[nH]c2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | 0.243617 |
MGFLTGKRILVTGLASNRSIAYGIAKSMKEQGAELAFTYLNDKLQPRVEEFAKEFGSDIVLPLDVATDESIQNCFAELSKRWDKFDGFIHAIAFAPGDQLDGDYVNAATREGYRIAHDISAYSFVAMAQAARPYLNPNAALLTLSYLGAERAIPNYNVMCLAKASLEAATRVMAADLGKEGIRVNAISAGPIRTLAASGIKNFKKMLSTFEKTAALRRTVTIEDVGNSAAFLCSDLASGITGEIVHVDAGFSITAMGELGEE | CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 0.025 | 7.60206 | Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc2n1C | 0.702632 |
mktritellkidypifqggmawvadgdlagavskagglgiigggnapkevvkanidkiksltdkpfgvnimllspfvedivdlvieegvkvvttgagnpskymerfheagiivipvvpsvalakrmekigadaviaegmeagghigklttmtlvrqvataisipviaaggiadgegaaagfmlgaeavqvgtrfvvakesnahpnykekilkardidttisaqhfghavraiknqltrdfelaekdafkqedpdleifeqmgagalakavvhgdvdggsvmagqiaglvskeetaeeilkdlyygaakkiqeeasrwtgvvrnd | CN(Cc1cn(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 5 | 5.30103 | CN(Cc1cn(C)c2ccccc12)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | -0.77251 |
mktritellkidypifqggmawvadgdlagavskagglgiigggnapkevvkanidkiksltdkpfgvnimllspfvedivdlvieegvkvvttgagnpskymerfheagiivipvvpsvalakrmekigadaviaegmeagghigklttmtlvrqvataisipviaaggiadgegaaagfmlgaeavqvgtrfvvakesnahpnykekilkardidttisaqhfghavraiknqltrdfelaekdafkqedpdleifeqmgagalakavvhgdvdggsvmagqiaglvskeetaeeilkdlyygaakkiqeeasrwtgvvrnd | CN(Cc1c(C)[nH]c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 3 | 5.522879 | Cc1[nH]c2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2 | -0.630287 |
mktritellkidypifqggmawvadgdlagavskagglgiigggnapkevvkanidkiksltdkpfgvnimllspfvedivdlvieegvkvvttgagnpskymerfheagiivipvvpsvalakrmekigadaviaegmeagghigklttmtlvrqvataisipviaaggiadgegaaagfmlgaeavqvgtrfvvakesnahpnykekilkardidttisaqhfghavraiknqltrdfelaekdafkqedpdleifeqmgagalakavvhgdvdggsvmagqiaglvskeetaeeilkdlyygaakkiqeeasrwtgvvrnd | CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 30 | 4.522879 | Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc2n1C | -1.271366 |
mktritellkidypifqggmawvadgdlagavskagglgiigggnapkevvkanidkiksltdkpfgvnimllspfvedivdlvieegvkvvttgagnpskymerfheagiivipvvpsvalakrmekigadaviaegmeagghigklttmtlvrqvataisipviaaggiadgegaaagfmlgaeavqvgtrfvvakesnahpnykekilkardidttisaqhfghavraiknqltrdfelaekdafkqedpdleifeqmgagalakavvhgdvdggsvmagqiaglvskeetaeeilkdlyygaakkiqeeasrwtgvvrnd | CN(Cc1c(C)n(C)c2c(C)cccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 | 30 | 4.522879 | Cc1cccc2c(CN(C)C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)c(C)n(C)c12 | -1.271366 |
mktritellkidypifqggmawvadgdlagavskagglgiigggnapkevvkanidkiksltdkpfgvnimllspfvedivdlvieegvkvvttgagnpskymerfheagiivipvvpsvalakrmekigadaviaegmeagghigklttmtlvrqvataisipviaaggiadgegaaagfmlgaeavqvgtrfvvakesnahpnykekilkardidttisaqhfghavraiknqltrdfelaekdafkqedpdleifeqmgagalakavvhgdvdggsvmagqiaglvskeetaeeilkdlyygaakkiqeeasrwtgvvrnd | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 30 | 4.522879 | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | -1.271366 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cc1ccc(Cn2cnc(c2)-c2cccs2)cc1 | 1.24 | 5.906579 | Cc1ccc(Cn2cnc(-c3cccs3)c2)cc1 | -0.384306 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | COc1ccc(cc1)-c1cn(Cc2ccc(C)cc2)cn1 | 0.36 | 6.443697 | COc1ccc(-c2cn(Cc3ccc(C)cc3)cn2)cc1 | -0.03997 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | O=N(=O)c1cccc(Cn2cnc(c2)-c2ccsc2)c1 | 14.7 | 4.832683 | O=[N+]([O-])c1cccc(Cn2cnc(-c3ccsc3)c2)c1 | -1.072757 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Nc1ccc(Cn2cnc(c2)-c2ccsc2)cc1 | 2.03 | 5.692504 | Nc1ccc(Cn2cnc(-c3ccsc3)c2)cc1 | -0.521544 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | COc1ccc(Cn2cnc(c2)-c2ccsc2)cc1 | 1.9 | 5.721246 | COc1ccc(Cn2cnc(-c3ccsc3)c2)cc1 | -0.503118 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | OC(=O)c1cccc(Cn2cnc(c2)-c2ccsc2)c1 | 100 | 4 | O=C(O)c1cccc(Cn2cnc(-c3ccsc3)c2)c1 | -1.606573 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cc1ccc(Cn2cnc(c2)-c2ccsc2)cc1 | 0.25 | 6.60206 | Cc1ccc(Cn2cnc(-c3ccsc3)c2)cc1 | 0.061553 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cn1cnc(c1)-c1ccsc1 | 100 | 4 | Cn1cnc(-c2ccsc2)c1 | -1.606573 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cc1cccc(Cn2cnc(c2)-c2ccsc2)c1 | 4.24 | 5.372634 | Cc1cccc(Cn2cnc(-c3ccsc3)c2)c1 | -0.726606 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cc1ccccc1Cn1cnc(c1)-c1ccsc1 | 36.5 | 4.437707 | Cc1ccccc1Cn1cnc(-c2ccsc2)c1 | -1.325968 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | C(c1ccc(cc1)-c1ccccc1)n1cnc(c1)-c1ccsc1 | 7.66 | 5.115771 | c1ccc(-c2ccc(Cn3cnc(-c4ccsc4)c3)cc2)cc1 | -0.891275 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | COc1ccc(cc1)-c1cn(Cc2ccccc2)cn1 | 1.13 | 5.946921 | COc1ccc(-c2cn(Cc3ccccc3)cn2)cc1 | -0.358442 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | COc1ccc(cc1)-c1cn(Cc2ccc(cc2)C(F)(F)F)cn1 | 4.07 | 5.390406 | COc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)cn2)cc1 | -0.715213 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | FC(F)(F)c1ccc(cc1)-c1cn(Cc2ccccc2)cn1 | 100 | 4 | FC(F)(F)c1ccc(-c2cn(Cc3ccccc3)cn2)cc1 | -1.606573 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cc1ccc(Cn2cnc(c2)-c2cccc(Cl)c2Cl)cc1 | 10 | 5 | Cc1ccc(Cn2cnc(-c3cccc(Cl)c3Cl)c2)cc1 | -0.965494 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | COc1ccc(cc1)-c1c[nH]c(Cc2ccc(C)cc2)n1 | 66.199997 | 4.179142 | COc1ccc(-c2c[nH]c(Cc3ccc(C)cc3)n2)cc1 | -1.491729 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | C([C@H]1COC(=N1)c1ccsc1)c1ccccc1 | 100 | 4 | c1ccc(C[C@H]2COC(c3ccsc3)=N2)cc1 | -1.606573 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cc1ccc(Cc2coc(n2)-c2ccsc2)cc1 | 100 | 4 | Cc1ccc(Cc2coc(-c3ccsc3)n2)cc1 | -1.606573 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cc1ccc(Cc2noc(n2)-c2ccsc2)cc1 | 51 | 4.29243 | Cc1ccc(Cc2noc(-c3ccsc3)n2)cc1 | -1.419102 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | C([C@@H]1COC(=N1)c1ccsc1)c1ccccc1 | 100 | 4 | c1ccc(C[C@@H]2COC(c3ccsc3)=N2)cc1 | -1.606573 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cc1ccc(Cc2nc(no2)-c2ccsc2)cc1 | 50.700001 | 4.294992 | Cc1ccc(Cc2nc(-c3ccsc3)no2)cc1 | -1.41746 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | 1.1 | 5.958607 | Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl | -0.350951 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | Cc1ccc(Cn2cnc(c2)-c2cccs2)cc1 | 13.7 | 4.863279 | Cc1ccc(Cn2cnc(-c3cccs3)c2)cc1 | -1.053143 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | COc1ccc(cc1)-c1cn(Cc2ccc(C)cc2)cn1 | 3.92 | 5.406714 | COc1ccc(-c2cn(Cc3ccc(C)cc3)cn2)cc1 | -0.704758 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | O=N(=O)c1cccc(Cn2cnc(c2)-c2ccsc2)c1 | 26.9 | 4.570248 | O=[N+]([O-])c1cccc(Cn2cnc(-c3ccsc3)c2)c1 | -1.240999 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | Nc1ccc(Cn2cnc(c2)-c2ccsc2)cc1 | 5.14 | 5.289037 | Nc1ccc(Cn2cnc(-c3ccsc3)c2)cc1 | -0.780198 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | COc1ccc(Cn2cnc(c2)-c2ccsc2)cc1 | 9.4 | 5.026872 | COc1ccc(Cn2cnc(-c3ccsc3)c2)cc1 | -0.948267 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | Cc1ccc(Cn2cnc(c2)-c2ccsc2)cc1 | 6.44 | 5.191114 | Cc1ccc(Cn2cnc(-c3ccsc3)c2)cc1 | -0.842975 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | Cc1cccc(Cn2cnc(c2)-c2ccsc2)c1 | 12.2 | 4.91364 | Cc1cccc(Cn2cnc(-c3ccsc3)c2)c1 | -1.020857 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | Cc1ccccc1Cn1cnc(c1)-c1ccsc1 | 65.400002 | 4.184422 | Cc1ccccc1Cn1cnc(-c2ccsc2)c1 | -1.488344 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | C(c1ccc(cc1)-c1ccccc1)n1cnc(c1)-c1ccsc1 | 1.18 | 5.928118 | c1ccc(-c2ccc(Cn3cnc(-c4ccsc4)c3)cc2)cc1 | -0.370497 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | COc1ccc(cc1)-c1cn(Cc2ccccc2)cn1 | 5.28 | 5.277366 | COc1ccc(-c2cn(Cc3ccccc3)cn2)cc1 | -0.78768 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | COc1ccc(cc1)-c1cn(Cc2ccc(cc2)C(F)(F)F)cn1 | 28.299999 | 4.548213 | COc1ccc(-c2cn(Cc3ccc(C(F)(F)F)cc3)cn2)cc1 | -1.255125 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | COc1ccc(cc1)-c1c[nH]c(Cc2ccc(C)cc2)n1 | 100 | 4 | COc1ccc(-c2c[nH]c(Cc3ccc(C)cc3)n2)cc1 | -1.606573 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | Cc1ccc(Cc2noc(n2)-c2ccsc2)cc1 | 100 | 4 | Cc1ccc(Cc2noc(-c3ccsc3)n2)cc1 | -1.606573 |
mgflsgkrilvtgvasklsiaygiaqamhregaelaftyqndklkgrveefaaqlgsdivlqcdvaedasidtmfaelgkvwpkfdgfvhsigfapgdqldgdyvnavtregfkiahdissysfvamakacrsmlnpgsalltlsylgaeraipnynvmglakasleanvrymanamgpegvrvnaisagpirtlaasgikdfrkmlahceavtpirrtvtiedvgnsaaflcsdlsagisgevvhvdggfsiaamnelelk | Cc1ccc(Cc2nc(no2)-c2ccsc2)cc1 | 100 | 4 | Cc1ccc(Cc2nc(-c3ccsc3)no2)cc1 | -1.606573 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN1Cc2cc(ccc2NC(CC(O)=O)C1=O)C(=O)N1CCc2c(C1)[nH]c1ccccc21 | 7.8 | 5.107905 | CN1Cc2cc(C(=O)N3CCc4c([nH]c5ccccc45)C3)ccc2NC(CC(=O)O)C1=O | -0.896318 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | O=C(N1CCc2c(C1)[nH]c1ccccc21)c1ccccc1 | 2.7 | 5.568636 | O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1 | -0.600953 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(cc1)C(=O)N1CCc2c(C1)[nH]c1ccccc21 | 1.4 | 5.853872 | O=C(c1ccc(O)cc1)N1CCc2c([nH]c3ccccc23)C1 | -0.418095 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cn1c2CN(CCc2c2ccccc12)C(=O)c1ccc(O)cc1 | 1.4 | 5.853872 | Cn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2 | -0.418095 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | COC(=O)Cn1c2CN(CCc2c2ccccc12)C(=O)c1ccc(O)cc1 | 9.8 | 5.008774 | COC(=O)Cn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2 | -0.959869 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | COC(=O)CCCCn1c2CN(CCc2c2ccccc12)C(=O)c1ccc(O)cc1 | 4.6 | 5.337242 | COC(=O)CCCCn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2 | -0.749295 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccccc1)c1ccccc21 | 1.3 | 5.886056 | O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccccc3)c3ccccc23)C1 | -0.397462 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1cccc(O)c1)c1ccccc21 | 0.42 | 6.376751 | O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3cccc(O)c3)c3ccccc23)C1 | -0.082888 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1 | 0.11 | 6.958607 | O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 | 0.290128 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Nc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1 | 0.67 | 6.173925 | Nc1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1 | -0.212915 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(F)cc1)c1ccccc21 | 0.25 | 6.60206 | O=C(c1ccc(O)cc1)N1CCc2c(n(Cc3ccc(F)cc3)c3ccccc23)C1 | 0.061553 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CS(=O)(=O)c1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1 | 0.33 | 6.481486 | CS(=O)(=O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1 | -0.015744 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | OC(=O)c1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1 | 8.7 | 5.060481 | O=C(O)c1ccc(Cn2c3c(c4ccccc42)CCN(C(=O)c2ccc(O)cc2)C3)cc1 | -0.926721 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(Cn2c3CCN(Cc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1 | 32.400002 | 4.489455 | O=C(c1ccc(O)cc1)N1CCc2c(c3ccccc3n2Cc2ccc(O)cc2)C1 | -1.292794 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(cc1)C1N(CCc2c1[nH]c1ccccc21)C(=O)c1ccc(O)cc1 | 28.1 | 4.551294 | O=C(c1ccc(O)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(O)cc1 | -1.25315 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CN(Cc1cc2ccccc2n1Cc1ccc(O)cc1)C(=O)c1ccc(O)cc1 | 1 | 6 | CN(Cc1cc2ccccc2n1Cc1ccc(O)cc1)C(=O)c1ccc(O)cc1 | -0.324415 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccccc2)cc1 | 0.49 | 6.309804 | O=C(c1ccccc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 | -0.125806 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Cc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21 | 0.24 | 6.619789 | Cc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1 | 0.072919 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CCCCc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21 | 0.51 | 6.29243 | CCCCc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1 | -0.136944 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(Cl)cc2)cc1 | 0.18 | 6.744728 | O=C(c1ccc(Cl)cc1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 | 0.153014 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(Cl)cc2Cl)cc1 | 1.8 | 5.744728 | O=C(c1ccc(Cl)cc1Cl)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 | -0.488065 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | COC(=O)c1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21 | 2 | 5.69897 | COC(=O)c1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1 | -0.517399 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Nc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21 | 1 | 6 | Nc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1 | -0.324415 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | CNc1ccc(cc1)C(=O)N1CCc2c(C1)n(Cc1ccc(O)cc1)c1ccccc21 | 2.1 | 5.677781 | CNc1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1 | -0.530983 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccccc2O)cc1 | 0.72 | 6.142667 | O=C(c1ccccc1O)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 | -0.232954 |
MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK | Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2cccc(O)c2)cc1 | 3.4 | 5.468521 | O=C(c1cccc(O)c1)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1 | -0.665135 |
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.