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Table 2 The results of ligand profiling

From: In silico target fishing and pharmacological profiling for the isoquinoline alkaloids of Macleaya cordata (Bo Luo Hui)

Class CMD-ID ph4 Target short name Gene Uniprot-AC Fit value Shape similarity
Ben 1 3cfn TTR TTHY_HUMAN P02766 0.750635 0.508475
Ben 1 1h69 NQO1 NQO1_HUMAN P15559 0.923086 0.536437
Ben 2 3kba Progesterone receptor PRGR_HUMAN P06401 0.334698 0.506897
Ben 2 1xom PDE4D PDE4D_HUMAN Q08499 0.346437 0.527574
Ben 2 2wnj nAChR 7α Q8WSF8_APLCA Q8WSF8 0.43985 0.505495
Ben 2 1h69 NQO1 NQO1_HUMAN P15559 0.928518 0.504604
Ben 3 2oz7 AR ANDR_HUMAN P10275 0.360685 0.500849
Ben 3 2a3i MR MCR_HUMAN P08235 0.375601 0.528195
Ben 3 5std ScyD SCYD_MAGGR P56221 0.418672 0.543119
Ben 3 1l2i ERα ESR1_HUMAN P03372 0.420147 0.542969
Ben 3 1xvp CAR/RXR NR1I3_HUMAN Q14994 0.460385 0.534672
Ben 3 3lmp PPARγ PPARG_HUMAN P37231 0.526039 0.500787
Ben 3 1d2s SHBG SHBG_HUMAN P04278 0.558685 0.563525
Ben 3 2gz7 SARS M(pro) R1AB_CVHSA P0C6X7 0.559512 0.547348
Ben 3 2p0m 15S-LOX LOX15_RABIT P12530 0.639897 0.537344
Ben 3 3f15 MMP12 MMP12_HUMAN P39900 0.725254 0.50503
Ben 3 2bxr MAO-A AOFA_HUMAN P21397 0.799156 0.521008
Ben 3 2o2u JNK3 MK10_HUMAN P53779 0.835637 0.577825
Ben 4 2bgi FNR Q9L6V3_RHOCA Q9L6V3 0.427793 0.516878
Ben 4 1l2i ERα ESR1_HUMAN P03372 0.452535 0.593291
Ben 4 2bxr MAO-A AOFA_HUMAN P21397 0.793632 0.533917
Ben 5 2ol4 PfENR Q9BH77_PLAFA Q9BH77 0.315455 0.518182
Ben 5 3g0u DHODH PYRD_HUMAN Q02127 0.369491 0.508604
Ben 5 2bxr MAO-A AOFA_HUMAN P21397 0.387312 0.544118
Ben 5 2a3i MR MCR_HUMAN P08235 0.387489 0.563771
Ben 5 7std ScyD SCYD_MAGGR P56221 0.422146 0.504744
Ben 5 2uue CDK2 CDK2_HUMAN P24941 0.424268 0.567108
Ben 5 2oz7 AR ANDR_HUMAN P10275 0.426337 0.510961
Ben 5 3coh Aurora-A STK6_HUMAN O14965 0.4511 0.531532
Ben 5 3kr8 Tankyrase 2 TNKS2_HUMAN Q9H2K2 0.464801 0.548729
Ben 5 1d2s SHBG SHBG_HUMAN P04278 0.480784 0.571721
Ben 5 1l2i ERα ESR1_HUMAN P03372 0.493882 0.57529
Ben 5 2wel CAMKII KCC2D_HUMAN Q13557 0.493929 0.516729
Ben 5 3fne ENR INHA_MYCTU P0A5Y6 0.50498 0.546169
Ben 5 1xvp CAR/RXR NR1I3_HUMAN Q14994 0.508683 0.576427
Ben 5 5std ScyD SCYD_MAGGR P56221 0.522671 0.566972
Ben 5 2brg Chk1 CHK1_HUMAN O14757 0.541427 0.51711
Ben 5 3doz FabZ Q5G940_HELPY Q5G940 0.546379 0.507843
Ben 5 2bgi FNR Q9L6V3_RHOCA Q9L6V3 0.553334 0.549296
Ben 5 3fnf ENR INHA_MYCTU P0A5Y6 0.562321 0.511494
Ben 5 3fnh ENR INHA_MYCTU P0A5Y6 0.614823 0.507547
Ben 5 2p0m 15S-LOX LOX15_RABIT P12530 0.673148 0.541414
Ben 5 3dp1 FabZ Q5G940_HELPY Q5G940 0.687924 0.53816
Ben 5 2gz7 SARS M(pro) R1AB_CVHSA P0C6X7 0.694125 0.551789
Ben 5 2o2u JNK3 MK10_HUMAN P53779 0.805153 0.553719
Ben 5 3f15 MMP12 MMP12_HUMAN P39900 0.893862 0.507187
Ben 6 3fj6 DHODH PYRD_HUMAN Q02127 0.341464 0.566038
Ben 6 5std ScyD SCYD_MAGGR P56221 0.364451 0.555556
Ben 6 1d2s SHBG SHBG_HUMAN P04278 0.367805 0.529289
Ben 6 2a3i MR MCR_HUMAN P08235 0.368001 0.559289
Ben 6 1xvp CAR/RXR NR1I3_HUMAN Q14994 0.423023 0.572534
Ben 6 2v60 MAO-B AOFB_HUMAN P27338 0.436774 0.511294
Ben 6 1l2i ERα ESR1_HUMAN P03372 0.451108 0.529175
Ben 6 1rbp RBP4 RET4_HUMAN P02753 0.486949 0.516378
Ben 6 2nsd ENR INHA_MYCTU P0A5Y6 0.509088 0.530738
Ben 6 1kgj TTR TTHY_RAT P02767 0.522255 0.529412
Ben 6 1tv6 HIV-1 TR POL_HV1B1 P03366 0.564494 0.529981
Ben 6 2bgi FNR Q9L6V3_RHOCA Q9L6V3 0.636419 0.536325
Ben 6 2p0m 15S-LOX LOX15_RABIT P12530 0.663082 0.545045
Ben 6 3imu TTR TTHY_HUMAN P02766 0.690803 0.577011
Ben 6 3dp1 FabZ Q5G940_HELPY Q5G940 0.705916 0.565401
Ben 6 2o2u JNK3 MK10_HUMAN P53779 0.705945 0.507463
Ben 6 1h69 NQO1 NQO1_HUMAN P15559 0.755827 0.508911
Ben 6 2bxr MAO-A AOFA_HUMAN P21397 0.795152 0.541573
Ben 6 1sjw SnoaL Q9RN59_STRNO Q9RN59 0.904111 0.661572
Ben 6 2j3q AChE ACES_TORCA P04058 0.992134 0.661327
Ben 7 2x1n CDK2 CDK2_HUMAN P24941 0.329358 0.521253
Ben 7 1d2s SHBG SHBG_HUMAN P04278 0.340019 0.542857
Ben 7 1l2i ERα ESR1_HUMAN P03372 0.465563 0.553846
Ben 7 2j3q AChE ACES_TORCA P04058 0.470546 0.67
Ben 7 2p0m 15S-LOX LOX15_RABIT P12530 0.639874 0.545254
Ben 7 2bxr MAO-A AOFA_HUMAN P21397 0.822509 0.548694
Ben 8 3bgp PIM-1 PIM1_HUMAN P11309 0.659102 0.52193
Ben 9 2wu7 CLK1 CLK3_HUMAN P49761 0.333353 0.541053
Ben 9 1d2s SHBG SHBG_HUMAN P04278 0.40988 0.526096
Ben 9 2nsd ENR INHA_MYCTU P0A5Y6 0.417703 0.522727
Ben 9 1tha TTR TTHY_HUMAN P02766 0.42188 0.505071
Ben 9 1xvp CAR/RXR NR1I3_HUMAN Q14994 0.459386 0.600775
Ben 9 1fbm COMP COMP_RAT P35444 0.540756 0.509542
Ben 9 2p0m 15S-LOX LOX15_RABIT P12530 0.609094 0.548596
Ben 9 2bxr MAO-A AOFA_HUMAN P21397 0.636415 0.524336
Ben 9 3iw7 MAPK p38 MK14_HUMAN Q16539 0.671331 0.532803
Ben 9 1sjw SnoaL Q9RN59_STRNO Q9RN59 0.679871 0.665953
Ben 9 2bgi FNR Q9L6V3_RHOCA Q9L6V3 0.68446 0.509554
Ben 9 3dp1 FabZ Q5G940_HELPY Q5G940 0.723083 0.601732
Ben 9 2v60 MAO-B AOFB_HUMAN P27338 0.818911 0.501006
Ben 9 2o2u JNK3 MK10_HUMAN P53779 0.878824 0.532609
Ben 9 2j3q AChE ACES_TORCA P04058 0.992667 0.679157
Ben 10 2wmd NmrA NMRL1_HUMAN Q9HBL8 0.635677 0.601671
Ben 11 3doz FabZ Q5G940_HELPY Q5G940 0.380298 0.514677
Ben 11 3kvx JNK3 MK10_HUMAN P53779 0.408174 0.518987
Ben 11 2wnj nAChR 7α Q8WSF8_APLCA Q8WSF8 0.408648 0.512476
Ben 11 3doy FabZ Q5G940_HELPY Q5G940 0.456816 0.515444
Ben 11 1k3t GAPDH G3PG_TRYCR P22513 0.56209 0.500931
Ben 11 3lmp PPARγ PPARG_HUMAN P37231 0.648243 0.508527
Ben 11 1qca CAT CAT3_ECOLX P00484 0.780585 0.505747
Ben 11 3f8f LmrR A2RI36_LACLM A2RI36 0.817481 0.51932
Ben 13 1xan GR GSHR_HUMAN P00390 0.573697 0.520833
Ben 13 3kba Progesterone receptor PRGR_HUMAN P06401 0.651629 0.522059
Ben 13 1h69 NQO1 NQO1_HUMAN P15559 0.811055 0.503055
Ben 13 3a3w opdA Q93LD7_RHIRD Q93LD7 0.833715 0.510158
Ben 14 3huc MAPK p38 MK14_HUMAN Q16539 0.345074 0.534091
Ben 14 1xan GR GSHR_HUMAN P00390 0.517848 0.510823
Ben 14 1h69 NQO1 NQO1_HUMAN P15559 0.723867 0.515504
Ben 14 1xom PDE4D PDE4D_HUMAN Q08499 0.745933 0.503704
Ben 14 1xlx PDE4B PDE4B_HUMAN Q07343 0.796555 0.52037
Ben 15 2wnj nAChR 7α Q8WSF8_APLCA Q8WSF8 0.495424 0.509356
Ben 16 3kba Progesterone receptor PRGR_HUMAN P06401 0.342606 0.537671
Ben 16 1xom PDE4D PDE4D_HUMAN Q08499 0.816692 0.539427
BisBen 17 1r5 l ATTP TTPA_HUMAN P49638 0.32356 0.514156
BisBen 18 1rq9 MDR HIV-1 Protease Q5RTL1_9HIV Q5RTL1 0.621229 0.507743
Ber 19 1u3s ERβ ESR2_HUMAN Q92731 0.408794 0.535377
Ber 19 2j3q AChE ACES_TORCA P04058 0.485705 0.596737
Ber 19 3l54 Pi3 Kγ PK3CG_HUMAN P48736 0.498919 0.59589
Ber 19 1pzo TEM-1 BLAT_ECOLX P62593 0.523404 0.526667
Ber 19 2ikg ALR ALDR_HUMAN P15121 0.561704 0.507109
Ber 19 1c1c HIV-1 TR POL_HV1H2 P04585 0.577074 0.542373
Ber 19 2r7b PDK-1 PDPK1_HUMAN O15530 0.587223 0.533049
Ber 19 1yye ERβ ESR2_HUMAN Q92731 0.679767 0.56691
Ber 19 1qkt ERα ESR1_HUMAN P03372 0.681913 0.56351
Ber 19 1xan GR GSHR_HUMAN P00390 0.715506 0.548544
Ber 19 2wnj nAChR 7α Q8WSF8_APLCA Q8WSF8 0.87937 0.501031
Ber 19 3b6c ActR Q53901_STRCO Q53901 0.880577 0.597561
Ber 19 1x78 ERβ ESR2_HUMAN Q92731 0.909059 0.522565
Ber 20 1xm4 PDE4B PDE4B_HUMAN Q07343 0.402388 0.569138
Ber 20 1tha TTR TTHY_HUMAN P02766 0.45615 0.514286
Ber 20 1tv6 HIV-1 TR POL_HV1B1 P03366 0.459002 0.521154
Ber 20 2nw4 AR ANDR_RAT P15207 0.463505 0.541203
Ber 20 1opb CRBP2 RET2_RAT P06768 0.485837 0.534653
Ber 20 2waj JNK3 MK10_HUMAN P53779 0.572085 0.603104
Ber 20 1kgj TTR TTHY_RAT P02767 0.740087 0.56531
Ber 20 1xom PDE4D PDE4D_HUMAN Q08499 0.811727 0.542406
Ber 20 1xlx PDE4B PDE4B_HUMAN Q07343 0.859016 0.51341
Ber 20 3i6d PPO PPOX_BACSU P32397 0.97618 0.570499
Ber 21 5std ScyD SCYD_MAGGR P56221 0.324086 0.505682
Ber 21 2j3q AChE ACES_TORCA P04058 0.992907 0.672209
Ber 22 1di8 CDK2 CDK2_HUMAN P24941 0.406566 0.501094
Ber 22 1u3s ERβ ESR2_HUMAN Q92731 0.661777 0.509434
Pro 24 5std ScyD SCYD_MAGGR P56221 0.538905 0.543636
Pro 24 3ine BACE1 BACE1_HUMAN P56817 0.54561 0.522968
Pro 25 1tyr TTR TTHY_HUMAN P02766 0.356425 0.526412
Pro 25 3inf BACE1 BACE1_HUMAN P56817 0.37118 0.504303
Pro 25 2wnj nAChR 7α Q8WSF8_APLCA Q8WSF8 0.553029 0.533461
Pro 25 3ine BACE1 BACE1_HUMAN P56817 0.597712 0.51259
Pro 25 3hx3 CRALBP RLBP1_HUMAN P12271 0.604625 0.513158
Pro 25 5std ScyD SCYD_MAGGR P56221 0.763034 0.522523
Pro 26 2ow2 PfENR MMP9_HUMAN P14780 0.302479 0.507865
Pro 26 2f1o NQO1 NQO1_HUMAN P15559 0.432407 0.52183