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
|
|---|---|---|---|---|---|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C
| 5.14
| 5.289037
|
COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C(C)C)c1ccccc1C(=O)N2C
| -0.780198
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)O
| 5.7
| 5.244125
|
Oc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
| -0.80899
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C
| 0.025
| 7.60206
|
CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
| 0.702632
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c(c(on1)C)c2ccc3c(c(cnc3n2)C(=O)O)Nc4ccccc4C(C)(C)C
| 6.31
| 5.199971
|
Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2n1
| -0.837297
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4C(=O)OC
| 2.29
| 5.640164
|
CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccccc4C(=O)OC)ccc1c23
| -0.555098
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
| 2.46
| 5.609065
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
| -0.575035
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl
| 1.8
| 5.744728
|
CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
| -0.488065
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)CNS(=O)(=O)c4ccc5c(c4)CCCC(=O)N5
| 0.19
| 6.721246
|
CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1
| 0.137961
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl
| 0.64
| 6.19382
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NN2C
| -0.200161
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1cc(c(cc1C2=CSC(=O)N2)S(=O)(=O)NC3CCCC3)Cl
| 0.25
| 6.60206
|
O=c1[nH]c(-c2ccc(Cl)c(S(=O)(=O)NC3CCCC3)c2)cs1
| 0.061553
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)Cl)O
| 19
| 4.721246
|
O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1
| -1.144197
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(c(c3)F)N4CCN(CC4)C
| 0.035
| 7.455932
|
Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
| 0.608952
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4
| 0.033
| 7.481486
|
Cc1sc2c(c1Cc1ccccc1)COCc1nnc(C)n1-2
| 0.625334
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Cl
| 0.16
| 6.79588
|
COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Cl)ccc1OC
| 0.185807
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3ccc(c(c3)Cl)F
| 26
| 4.585027
|
O=C1CCCN1c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1
| -1.231524
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cc(c(cc1O)N)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3
| 0.0845
| 7.073143
|
Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O
| 0.363555
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cccc(c1C)Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
| 20
| 4.69897
|
Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C
| -1.158478
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CCCCCC4
| 0.45
| 6.346787
|
CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCCC4)ccc1c23
| -0.102097
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CNC1=C(C(=O)N(N=C1)C)Cl
| 130
| 3.886057
|
CNc1cnn(C)c(=O)c1Cl
| -1.679619
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cc(cc(c1OCCN2CCCC2)C)C3=Nc4cc(cc(c4C(=O)N3)OC)OC
| 1.44
| 5.841638
|
COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCN4CCCC4)c(C)c3)nc2c1
| -0.425938
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCc1c(c([nH]c1C(=O)n2ccc3c2cc(cc3)S(=O)(=O)NC)C)C(=O)C
| 7.4
| 5.130768
|
CCc1c(C(=O)n2ccc3ccc(S(=O)(=O)NC)cc32)[nH]c(C)c1C(C)=O
| -0.881661
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCc1cc2c(n1Cc3ccccc3)CCCC2=O
| 7
| 5.154902
|
CCc1cc2c(n1Cc1ccccc1)CCCC2=O
| -0.866189
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)c2c(c(c([nH]2)C)C(=O)C)C)O
| 0.46
| 6.337242
|
CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
| -0.108216
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cccc(c1)CN2CCC(CC2)CNC(=O)CCCOC3=CC(=O)N(c4c3cccc4)C
| 1.8
| 5.744728
|
Cc1cccc(CN2CCC(CNC(=O)CCCOc3cc(=O)n(C)c4ccccc34)CC2)c1
| -0.488065
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c2cc(c(cc2on1)O)NS(=O)(=O)c3cc(ccc3OC)Br
| 0.23
| 6.638272
|
COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1O
| 0.084768
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](c3ccccc3)O
| 0.386
| 6.413413
|
Cc1noc(C)c1-c1cc(O)cc([C@H](O)c2ccccc2)c1
| -0.059385
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1ccc(cc1C)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
| 1.3
| 5.886056
|
Cc1ccc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C
| -0.397462
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)N4CCN(CC4)C
| 0.043
| 7.366531
|
Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
| 0.55164
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC(=O)Nc1cc(c2cccc(c2n1)O)Cn3ccnc3
| 0.287
| 6.542118
|
CC(=O)Nc1cc(Cn2ccnc2)c2cccc(O)c2n1
| 0.023125
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCNS(=O)(=O)c1ccc2c3c1cccc3C(=O)N2CC
| 1.09
| 5.962574
|
CCNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC
| -0.348408
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CCCCC4
| 0.124
| 6.906579
|
CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCCCC4)ccc1c23
| 0.256773
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)OC)C
| 0.005012
| 8.299989
|
COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
| 1.150059
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1nnc2n1-c3ccc(cc3N(C[C@@H]2C)c4ccc(cc4)Cl)c5ccc(nc5)N
| 0.79
| 6.102373
|
Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@@H]2C
| -0.258786
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1ccsc1CNC2=C(C(=O)N(N=C2)C)Cl
| 20
| 4.69897
|
Cc1ccsc1CNc1cnn(C)c(=O)c1Cl
| -1.158478
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC1=C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(cc3)OC
| 0.077
| 7.113509
|
COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
| 0.389432
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c2ccc(cc2[nH]n1)Nc3ccnc(n3)Nc4cc(c(c(c4)OC)OC)OC
| 4.6
| 5.337242
|
COc1cc(Nc2nccc(Nc3ccc4c(C)n[nH]c4c3)n2)cc(OC)c1OC
| -0.749295
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4
| 0.164
| 6.785156
|
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
| 0.178932
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCNC[C@H]3OCC4CCCCC4
| 5.01
| 5.300162
|
Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
| -0.773066
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3c(cccc3F)F
| 21
| 4.677781
|
O=C1CCCN1c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1
| -1.172062
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC[C@@H]1C(=O)N(c2cnc(nc2N1Cc3cc(cs3)C)Nc4ccc(cc4OCC)C5CCN(CC5)C)C
| 0.044
| 7.356547
|
CCOc1cc(C2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C
| 0.545239
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1c(cc(cc1NC(=O)C2CC2)S(=O)(=O)NC3CCCC3)C4=CSC(=O)N4
| 0.06
| 7.221849
|
O=C(Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1)C1CC1
| 0.458886
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1cc(ccc1c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4)O
| 2.5
| 5.60206
|
Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
| -0.579526
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCn1c(nc2c1C(=O)NC(=O)N2Cc3ccc(cc3)Cl)CSc4[nH]nc(n4)N
| 26.4
| 4.578396
|
CCn1c(CSc2nc(N)n[nH]2)nc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
| -1.235775
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cc(cc(c1)Nc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F)C
| 1.7
| 5.769551
|
Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
| -0.472151
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccc(cc4Cl)F
| 0.45
| 6.346787
|
CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4Cl)ccc1c23
| -0.102097
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c2cc(c(cc2on1)OCC(=O)NCCN3CCOCC3)NS(=O)(=O)c4cc(ccc4OC)Br
| 2.27
| 5.643974
|
COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)NCCN1CCOCC1
| -0.552656
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
C[C@@H]1C(=O)N(CCN1CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(n5n4)Cl)C
| 0.063
| 7.200659
|
C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(Cl)n4n3)CC2)cc1
| 0.445302
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CN1Cc2cc(ccc2NC1=O)NS(=O)(=O)c3ccccc3OC
| 0.22
| 6.657578
|
COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
| 0.097144
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4CCN(CC4)C(=O)C
| 2.34
| 5.630784
|
CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23
| -0.561111
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
COc1ccccc1Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
| 13
| 4.886056
|
COc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
| -1.038541
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)Nc4ccc(cc4)F
| 1.234
| 5.908685
|
CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(F)cc4)ccc1c23
| -0.382955
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCOCC4
| 1.83
| 5.737549
|
O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
| -0.492667
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cc(cc(c1O)C)/N=N/c2ccc(cc2)S(=O)(=O)Nc3ccccn3
| 0.91
| 6.040958
|
Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O
| -0.298157
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1cc(sc1)S(=O)(=O)Nc2cc(cc(c2)NC(=O)CCC3CCCCC3)C4=CSC(=O)N4
| 2.2
| 5.657578
|
O=C(CCC1CCCCC1)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
| -0.543935
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CN1CCN(CC1)C2CCN(CC2)C(=O)c3ccc(c(c3)OC)Nc4ncc5c(n4)N(c6ccccc6C(=O)N5C)C7CCC7
| 0.41
| 6.387216
|
COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)c1ccccc1C(=O)N2C
| -0.076179
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCc1c(c([nH]c1C(=O)Nc2cc(c(cc2O)C)S(=O)(=O)N(CC)CC)C)C(=O)C
| 0.88
| 6.055517
|
CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)c(C)cc2O)[nH]c(C)c1C(C)=O
| -0.288824
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1coc2c1cc(cc2c3c4c([nH]cn4)nc(n3)N)Br
| 1.37
| 5.863279
|
Nc1nc(-c2cc(Br)cc3ccoc23)c2nc[nH]c2n1
| -0.412064
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)N4CCN(CC4)C
| 0.13
| 6.886056
|
Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
| 0.243617
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC1=Cc2c(cnc(c2NC1=O)N[C@@H]3CCNC[C@H]3OCC4CCS(=O)(=O)CC4)c5cc(cnc5)N
| 10
| 5
|
Cc1cc2c(-c3cncc(N)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
| -0.965494
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N(C)C
| 0.062
| 7.207608
|
CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1
| 0.449757
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC1(C(=O)N(c2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)OC)OC)OC)F)O1)COP(=O)(O)O)C
| 21
| 4.677781
|
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
| -1.172062
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5
| 0.1
| 7
|
COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
| 0.316664
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1nnc2n1-c3ccc(cc3N(C[C@H]2C)c4ccc(cc4)Cl)c5ccc(nc5)N
| 0.015
| 7.823909
|
Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
| 0.844854
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C
| 0.0418
| 7.378824
|
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
| 0.55952
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1cc2c(ccc(c2nc1)O)[N+](=O)[O-]
| 0.98
| 6.008774
|
O=[N+]([O-])c1ccc(O)c2ncccc12
| -0.31879
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCN1C2=C([C@@H](C3=C(N2)COC3=O)c4ccc(cc4)C)C(=O)NC1=O
| 0.37
| 6.431798
|
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C)cc1)C1=C(COC1=O)N2
| -0.047598
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4
| 0.29
| 6.537602
|
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
| 0.02023
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCc1c(c([nH]c1C(=O)Nc2cccc(c2)OCC(=O)N)C)C(=O)C
| 5.8
| 5.236572
|
CCc1c(C(=O)Nc2cccc(OCC(N)=O)c2)[nH]c(C)c1C(C)=O
| -0.813833
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5
| 0.0064
| 8.19382
|
CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
| 1.081997
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4(CCCC4)C(=O)O
| 2.58
| 5.58838
|
CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4(C(=O)O)CCCC4)ccc1c23
| -0.588296
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCOC(=O)N1CC[C@H](SCC1)c2cccs2
| 290
| 3.537602
|
CCOC(=O)N1CCS[C@H](c2cccs2)CC1
| -1.903006
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c2cc(c(cc2on1)OC)NS(=O)(=O)c3cc(ccc3OC)Br
| 0.082
| 7.086186
|
COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
| 0.371916
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCCC(=O)Nc1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3
| 0.79
| 6.102373
|
CCCC(=O)Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1
| -0.258786
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(c(c3)F)N4CCN(CC4)C
| 0.0068
| 8.167491
|
Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
| 1.065118
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCc1c(c([nH]c1C(=O)Nc2ccc(c(c2)S(=O)(=O)N3CCOCC3)F)C)C(=O)C
| 1.3
| 5.886056
|
CCc1c(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[nH]c(C)c1C(C)=O
| -0.397462
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
c1cc(ccc1C=CC(=O)c2ccc(cc2O)O)O
| 9.1
| 5.040958
|
O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O
| -0.939236
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCc1c(c([nH]c1C(=O)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC)C)C(=O)C
| 0.237
| 6.625252
|
CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O
| 0.076421
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CN1Cc2cc(ccc2NC1=O)Br
| 23
| 4.638272
|
CN1Cc2cc(Br)ccc2NC1=O
| -1.19739
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCC(=O)N1CCc2c(c(n[nH]2)c3ccccc3)C1
| 8.63
| 5.063989
|
CCC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1
| -0.924472
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
COc1ccc(cc1)/C=C(c2ccccc2)/C(=O)N3CC(=O)Nc4c3cccc4
| 26
| 4.585027
|
COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1
| -1.231524
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccccc3
| 0.23
| 6.638272
|
Cc1noc(C)c1-c1ccc(=O)n(Cc2ccccc2)c1
| 0.084768
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1nnc2n1-c3ccccc3N(C[C@H]2C)c4ccc(cc4)Cl
| 0.35
| 6.455932
|
Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)C[C@H]2C
| -0.032127
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC[C@H](C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)N5CCC(CC5)N6CCN(CC6)C)C
| 6.31
| 5.199971
|
CC[C@H](C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc21
| -0.837297
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cnc(nc1Nc2cccc(c2)NS(=O)(=O)C(C)(C)C)Nc3ccc(cc3)N4CCN(CC4)C
| 0.086
| 7.065502
|
Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
| 0.358656
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
COC(=O)N1CC[C@H](SCC1)c2cccs2
| 20
| 4.69897
|
COC(=O)N1CCS[C@H](c2cccs2)CC1
| -1.158478
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCn1cnc2c1C(=O)NC(=O)N2Cc3ccccc3
| 12.6
| 4.89963
|
CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
| -1.029839
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CN1Cc2cc(ccc2NC1=O)S(=O)(=O)Nc3ccccc3
| 4.4
| 5.356547
|
CN1Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2NC1=O
| -0.736919
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N(CC)CC)C)C(=O)C
| 5.7
| 5.244125
|
CCc1c(C(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)[nH]c(C)c1C(C)=O
| -0.80899
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
COc1ccccc1/C=C/C(=O)c2ccc(cc2O)O
| 5.3
| 5.275724
|
COc1ccccc1/C=C/C(=O)c1ccc(O)cc1O
| -0.788733
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c(c(on1)N)c2ccccc2
| 33
| 4.481486
|
Cc1noc(N)c1-c1ccccc1
| -1.297902
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CN(CCOc1ccc(cc1)C2CCN(CC2)c3ccc4nnc(n4n3)OC)c5ccc6nnc(n6n5)OC
| 0.0079
| 8.102373
|
COc1nnc2ccc(N(C)CCOc3ccc(C4CCN(c5ccc6nnc(OC)n6n5)CC4)cc3)nn12
| 1.023372
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CN1c2ccccc2N[C@@H](CC1=O)c3ccccc3
| 7.5
| 5.124939
|
CN1C(=O)C[C@@H](c2ccccc2)Nc2ccccc21
| -0.885398
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCc1c(c([nH]c1C(=O)N(C)Cc2cccc(c2)C(=O)N)C)C(=O)C
| 12
| 4.920819
|
CCc1c(C(=O)N(C)Cc2cccc(C(N)=O)c2)[nH]c(C)c1C(C)=O
| -1.016255
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1cc(cnc1)c2cnc(c3c2C=C(C(=O)N3)C)N[C@@H]4[C@H](CNC[C@H]4OCC5CCC(CC5)(F)F)OC
| 31.6
| 4.500313
|
CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc1ncc(-c2cncc(C)c2)c2cc(C)c(=O)[nH]c12
| -1.285833
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO
| 19
| 4.721246
|
CCc1cnn2c(NCc3ccc[n+](O)c3)cc(N3CCCC[C@H]3CCO)nc12
| -1.144197
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
COc1ccc(cc1c2c3c([nH]cn3)nc(n2)N)Br
| 4.651
| 5.332454
|
COc1ccc(Br)cc1-c1nc(N)nc2[nH]cnc12
| -0.752365
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC
| 0.78
| 6.107905
|
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
| -0.255239
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CN1C=C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)C1=O)c4cccc(c4)C(F)(F)F
| 2.51
| 5.600326
|
Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O
| -0.580637
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CN1C[C@@H](CC1=O)CCn2c3ccccc3c4c2CCNC4=O
| 79
| 4.102373
|
CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O
| -1.540944
|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
|
CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
| 20
| 4.69897
|
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
| -1.158478
|
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.