PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4k5u | 1.698 | 2,013 | GAL | A | 301 | kd | = | 0.000104 | M | -3.982271 | MOAD | Ka=9600.0M^-1 | K0IE77,K0IE77,K0IE77 | Variable lymphocyte receptor,Variable lymphocyte receptor,Variable lymphocyte receptor | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
4k5u | 1.698 | 2,013 | GAL | B | 301 | kd | = | 0.000104 | M | -3.982271 | MOAD | Ka=9600.0M^-1 | K0IE77,K0IE77 | Variable lymphocyte receptor,Variable lymphocyte receptor | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
4k5u | 1.698 | 2,013 | GAL | C | 301 | kd | = | 0.000104 | M | -3.982271 | MOAD | Ka=9600.0M^-1 | K0IE77,K0IE77,K0IE77 | Variable lymphocyte receptor,Variable lymphocyte receptor,Variable lymphocyte receptor | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
4k5u | 1.698 | 2,013 | GAL | D | 301 | kd | = | 0.000104 | M | -3.982271 | MOAD | Ka=9600.0M^-1 | K0IE77,K0IE77 | Variable lymphocyte receptor,Variable lymphocyte receptor | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
4k5z | 1.8 | 2,013 | 1P7 | A | 703 | ic50 | >= | 1,000,000 | nM | -3 | BindingDB | IC50=>1000000nM | P23946 | Chymase | O=C1NCc2ccc(Cl)cc21 | 167.595 | 1.5834 | 29.1 | 0 | 11 | 1 | 1 | 0.624796 |
4k60 | 1.5 | 2,013 | 1P8 | A | 703 | ic50 | = | 570 | uM | -3.244125 | MOAD | ic50=570.0uM | P23946 | Chymase | O=C1Cc2ccc(Br)cc2N1 | 212.046 | 1.9437 | 29.1 | 0 | 11 | 1 | 1 | 0.698993 |
4k69 | 1.5 | 2,013 | 1P9 | A | 304 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P23946 | Chymase | CCC[C@@H](CC(=O)[O-])n1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21 | 471.331 | 2.5896 | 96.16 | 7 | 30 | 1 | 6 | 0.573219 |
4k6i | 2.1 | 2,013 | 9RA | A | 500 | kd | = | 36 | nM | -7.443697 | BindingDB | EC50=33nM,Kd=36nM,Ki=379nM | P19793 | Retinoic acid receptor RXR-alpha | C=C(c1ccc(C(=O)[O-])cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C | 347.478 | 4.76902 | 40.13 | 3 | 26 | 0 | 2 | 0.802267 |
4k77 | 2.4 | 2,013 | 1Q4 | A | 1201 | ki | = | 235 | nM | -6.628932 | MOAD | Ki=235.0nM | P23458 | Tyrosine-protein kinase JAK1 | O=c1[nH]ccc2c(NC3CCCCC3)ncnc12 | 244.298 | 2.0627 | 70.67 | 2 | 18 | 2 | 4 | 0.847935 |
4k77 | 2.4 | 2,013 | 1Q4 | B | 1201 | ki | = | 235 | nM | -6.628932 | MOAD | Ki=235.0nM | P23458 | Tyrosine-protein kinase JAK1 | O=c1[nH]ccc2c(NC3CCCCC3)ncnc12 | 244.298 | 2.0627 | 70.67 | 2 | 18 | 2 | 4 | 0.847935 |
4k7a | 2.44 | 2,014 | DHT | A | 1001 | ki | = | 0.2 | nM | -9.69897 | BindingDB | IC50=>10000nM,EC50=6nM,Ki=0.2nM | P10275 | Androgen receptor | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | 290.447 | 3.9591 | 37.3 | 0 | 21 | 1 | 2 | 0.732973 |
4k7i | 2.25 | 2,014 | CAQ | A | 201 | kd | = | 1,500 | uM | -2.823909 | MOAD | Kd=1500.0uM | P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | Oc1ccccc1O | 110.112 | 1.0978 | 40.46 | 0 | 8 | 2 | 2 | 0.490728 |
4k7i | 2.25 | 2,014 | CAQ | B | 201 | kd | = | 1,500 | uM | -2.823909 | MOAD | Kd=1500.0uM | P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | Oc1ccccc1O | 110.112 | 1.0978 | 40.46 | 0 | 8 | 2 | 2 | 0.490728 |
4k7n | 2.3 | 2,014 | MCT | A | 201 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | Cc1ccc(O)c(O)c1 | 124.139 | 1.40622 | 40.46 | 0 | 9 | 2 | 2 | 0.513122 |
4k7n | 2.3 | 2,014 | MCT | B | 201 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | Cc1ccc(O)c(O)c1 | 124.139 | 1.40622 | 40.46 | 0 | 9 | 2 | 2 | 0.513122 |
4k7n | 2.3 | 2,014 | MCT | C | 201 | kd | = | 330 | uM | -3.481486 | MOAD | Kd=330.0uM | P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | Cc1ccc(O)c(O)c1 | 124.139 | 1.40622 | 40.46 | 0 | 9 | 2 | 2 | 0.513122 |
4k7o | 1.98 | 2,014 | EKZ | A | 201 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | CC(C)(C)c1ccc(O)c(O)c1 | 166.22 | 2.3953 | 40.46 | 0 | 12 | 2 | 2 | 0.580837 |
4k7o | 1.98 | 2,014 | EKZ | B | 201 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | CC(C)(C)c1ccc(O)c(O)c1 | 166.22 | 2.3953 | 40.46 | 0 | 12 | 2 | 2 | 0.580837 |
4k7o | 1.98 | 2,014 | EKZ | C | 202 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P30044,P30044 | Peroxiredoxin-5, mitochondrial,Peroxiredoxin-5, mitochondrial | CC(C)(C)c1ccc(O)c(O)c1 | 166.22 | 2.3953 | 40.46 | 0 | 12 | 2 | 2 | 0.580837 |
4k8s | 2.39 | 2,013 | 1QT | A | 401 | ic50 | = | 0.036 | uM | -7.443697 | MOAD | ic50=0.036uM | P56817 | Beta-secretase 1 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2 | 505.723 | 4.5438 | 75.17 | 5 | 37 | 3 | 3 | 0.558389 |
4k8s | 2.39 | 2,013 | 1QT | B | 401 | ic50 | = | 0.036 | uM | -7.443697 | MOAD | ic50=0.036uM | P56817 | Beta-secretase 1 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2 | 505.723 | 4.5438 | 75.17 | 5 | 37 | 3 | 3 | 0.558389 |
4k8s | 2.39 | 2,013 | 1QT | C | 401 | ic50 | = | 0.036 | uM | -7.443697 | MOAD | ic50=0.036uM | P56817 | Beta-secretase 1 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2 | 505.723 | 4.5438 | 75.17 | 5 | 37 | 3 | 3 | 0.558389 |
4k9g | 1.55 | 2,014 | 1Q1 | A | 202 | ic50 | = | 1,500 | nM | -5.823909 | BindingDB | IC50=1500nM | P14174,P14174 | Macrophage migration inhibitory factor,Macrophage migration inhibitory factor | CC(=O)C[C@@H]1CC(c2ccc(O)c(F)c2)=NO1 | 237.23 | 2.0034 | 58.89 | 3 | 17 | 1 | 4 | 0.874243 |
4k9h | 2.29 | 2,013 | 1QU | A | 401 | ic50 | = | 0.076 | uM | -7.119186 | MOAD | ic50=0.076uM | P56817 | Beta-secretase 1 | O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1 | 611.685 | 3.5746 | 108.25 | 11 | 44 | 3 | 5 | 0.308246 |
4k9h | 2.29 | 2,013 | 1QU | B | 401 | ic50 | = | 0.076 | uM | -7.119186 | MOAD | ic50=0.076uM | P56817 | Beta-secretase 1 | O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1 | 611.685 | 3.5746 | 108.25 | 11 | 44 | 3 | 5 | 0.308246 |
4k9h | 2.29 | 2,013 | 1QU | C | 401 | ic50 | = | 0.076 | uM | -7.119186 | MOAD | ic50=0.076uM | P56817 | Beta-secretase 1 | O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]Cc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1 | 611.685 | 3.5746 | 108.25 | 11 | 44 | 3 | 5 | 0.308246 |
4k9y | 2.0 | 2,013 | K9Y | A | 701 | kd | = | 0.111 | uM | -6.954677 | MOAD | Kd=0.111uM | Q05397 | Focal adhesion kinase 1 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)cc1 | 481.564 | 4.83332 | 128.57 | 4 | 36 | 3 | 8 | 0.337099 |
4kak | 1.8 | 2,013 | 06U | A | 202 | ic50 | = | 1,300 | nM | -5.886057 | MOAD | ic50=1300.0nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1 | 373.46 | 3.4292 | 99.94 | 4 | 28 | 2 | 6 | 0.679766 |
4kak | 1.8 | 2,013 | 06U | B | 202 | ic50 | = | 1,300 | nM | -5.886057 | MOAD | ic50=1300.0nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1 | 373.46 | 3.4292 | 99.94 | 4 | 28 | 2 | 6 | 0.679766 |
4kao | 2.39 | 2,013 | KAO | A | 701 | kd | = | 0.77 | uM | -6.113509 | MOAD | Kd=0.77uM | Q05397 | Focal adhesion kinase 1 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1 | 425.536 | 6.18422 | 71.84 | 4 | 32 | 2 | 4 | 0.409764 |
4kao | 2.39 | 2,013 | KAO | B | 701 | kd | = | 0.77 | uM | -6.113509 | MOAD | Kd=0.77uM | Q05397 | Focal adhesion kinase 1 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3cccnc3)cc2)cc1 | 425.536 | 6.18422 | 71.84 | 4 | 32 | 2 | 4 | 0.409764 |
4kb8 | 1.95 | 2,013 | 1QN | A | 401 | ic50 | = | 12.9 | nM | -7.88941 | MOAD | ic50=12.9nM | P48730 | Casein kinase I isoform delta | C[NH2+]Cc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1 | 297.357 | 1.9814 | 47.32 | 4 | 22 | 1 | 3 | 0.800258 |
4kb8 | 1.95 | 2,013 | 1QN | C | 401 | ic50 | = | 12.9 | nM | -7.88941 | MOAD | ic50=12.9nM | P48730 | Casein kinase I isoform delta | C[NH2+]Cc1cc(-c2cn(C)nc2-c2ccc(F)cc2)ccn1 | 297.357 | 1.9814 | 47.32 | 4 | 22 | 1 | 3 | 0.800258 |
4kb9 | 1.29 | 2,013 | G79 | A | 201 | ki | = | 0.01 | nM | -11 | MOAD | Ki=0.01nM | Q7SSI0,Q7SSI0 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCC[C@H]3O[C@@H]4OCC[C@@H]4[C@@H]23)cc1 | 616.777 | 3.9704 | 123.63 | 12 | 43 | 2 | 8 | 0.367401 |
4kba | 1.98 | 2,013 | 1QM | A | 401 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P48730 | Casein kinase I isoform delta | Cn1cc(-c2ccnc3c2OCC[NH2+]C3)c(-c2ccc(F)cc2)n1 | 325.367 | 1.744 | 56.55 | 2 | 24 | 1 | 4 | 0.780797 |
4kba | 1.98 | 2,013 | 1QM | B | 401 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P48730 | Casein kinase I isoform delta | Cn1cc(-c2ccnc3c2OCC[NH2+]C3)c(-c2ccc(F)cc2)n1 | 325.367 | 1.744 | 56.55 | 2 | 24 | 1 | 4 | 0.780797 |
4kba | 1.98 | 2,013 | 1QM | C | 401 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P48730 | Casein kinase I isoform delta | Cn1cc(-c2ccnc3c2OCC[NH2+]C3)c(-c2ccc(F)cc2)n1 | 325.367 | 1.744 | 56.55 | 2 | 24 | 1 | 4 | 0.780797 |
4kba | 1.98 | 2,013 | 1QM | D | 401 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P48730 | Casein kinase I isoform delta | Cn1cc(-c2ccnc3c2OCC[NH2+]C3)c(-c2ccc(F)cc2)n1 | 325.367 | 1.744 | 56.55 | 2 | 24 | 1 | 4 | 0.780797 |
4kbk | 2.1 | 2,013 | 1QG | A | 401 | ic50 | = | 6.6 | nM | -8.180456 | BindingDB | IC50=6.6nM | P48730 | Casein kinase I isoform delta | Cn1cc(-c2ccnc([C@H]3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1 | 339.394 | 1.9229 | 56.55 | 3 | 25 | 1 | 4 | 0.79317 |
4kbk | 2.1 | 2,013 | 1QG | B | 401 | ic50 | = | 6.6 | nM | -8.180456 | BindingDB | IC50=6.6nM | P48730 | Casein kinase I isoform delta | Cn1cc(-c2ccnc([C@H]3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1 | 339.394 | 1.9229 | 56.55 | 3 | 25 | 1 | 4 | 0.79317 |
4kbk | 2.1 | 2,013 | 1QG | C | 401 | ic50 | = | 6.6 | nM | -8.180456 | BindingDB | IC50=6.6nM | P48730 | Casein kinase I isoform delta | Cn1cc(-c2ccnc([C@H]3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1 | 339.394 | 1.9229 | 56.55 | 3 | 25 | 1 | 4 | 0.79317 |
4kbk | 2.1 | 2,013 | 1QG | D | 401 | ic50 | = | 6.6 | nM | -8.180456 | BindingDB | IC50=6.6nM | P48730 | Casein kinase I isoform delta | Cn1cc(-c2ccnc([C@H]3COCC[NH2+]3)c2)c(-c2ccc(F)cc2)n1 | 339.394 | 1.9229 | 56.55 | 3 | 25 | 1 | 4 | 0.79317 |
4kbn | 1.84 | 2,013 | 25U | A | 201 | ic50 | = | 330 | nM | -6.481486 | MOAD | ic50=330.0nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cccc(-c2cncnc2)c1 | 330.395 | 2.2546 | 103.6 | 3 | 25 | 2 | 6 | 0.713928 |
4kbn | 1.84 | 2,013 | 25U | B | 202 | ic50 | = | 330 | nM | -6.481486 | MOAD | ic50=330.0nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cccc(-c2cncnc2)c1 | 330.395 | 2.2546 | 103.6 | 3 | 25 | 2 | 6 | 0.713928 |
4kby | 2.36 | 2,013 | C2E | A | 401 | kd | = | 0 | M | -6.731589 | MOAD | Ka=5390000.0M^-1 | Q3TBT3,Q3TBT3 | Stimulator of interferon genes protein,Stimulator of interferon genes protein | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
4kbz | 2.15 | 2,013 | 1QA | A | 501 | ic50 | = | 2,800 | nM | -5.552842 | BindingDB | IC50=2800nM | Q9GZT9 | Egl nine homolog 1 | N#Cc1cnc(-c2nc(CC(=O)N[C@H](C(=O)[O-])c3ccccc3)cs2)c(O)c1 | 393.404 | 0.93228 | 139.03 | 6 | 28 | 2 | 8 | 0.634924 |
4kcg | 2.09 | 2,014 | 1QC | A | 301 | ki | = | 0.5 | nM | -9.30103 | BindingDB | IC50=4.9nM,Ki=0.500000nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1 | 524.694 | 2.9459 | 155.34 | 12 | 34 | 3 | 11 | 0.182835 |
4kcg | 2.09 | 2,014 | 1QC | B | 301 | ki | = | 0.5 | nM | -9.30103 | BindingDB | IC50=4.9nM,Ki=0.500000nM | P27707 | Deoxycytidine kinase | CCCc1sc(-c2ccc(OC)c(OCCNS(C)(=O)=O)c2)nc1CSc1nc(N)cc(N)n1 | 524.694 | 2.9459 | 155.34 | 12 | 34 | 3 | 11 | 0.182835 |
4kch | 2.15 | 2,014 | H38 | A | 804 | ki | = | 0.787 | uM | -6.104025 | MOAD | Ki=0.787uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(-c2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 402.548 | 6.35154 | 71.76 | 5 | 28 | 4 | 4 | 0.231888 |
4kch | 2.15 | 2,014 | H38 | B | 804 | ki | = | 0.787 | uM | -6.104025 | MOAD | Ki=0.787uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(-c2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 402.548 | 6.35154 | 71.76 | 5 | 28 | 4 | 4 | 0.231888 |
4kci | 2.27 | 2,014 | 1QE | A | 804 | ki | = | 0.739 | uM | -6.131356 | MOAD | Ki=0.739uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(CCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 430.602 | 6.46974 | 71.76 | 7 | 30 | 4 | 4 | 0.200377 |
4kci | 2.27 | 2,014 | 1QE | B | 803 | ki | = | 0.739 | uM | -6.131356 | MOAD | Ki=0.739uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(CCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 430.602 | 6.46974 | 71.76 | 7 | 30 | 4 | 4 | 0.200377 |
4kcj | 2.05 | 2,014 | H36 | A | 804 | ki | = | 0.13 | uM | -6.886057 | MOAD | Ki=0.13uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 462.6 | 6.14234 | 90.22 | 9 | 32 | 4 | 6 | 0.136554 |
4kcj | 2.05 | 2,014 | H36 | B | 804 | ki | = | 0.13 | uM | -6.886057 | MOAD | Ki=0.13uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 462.6 | 6.14234 | 90.22 | 9 | 32 | 4 | 6 | 0.136554 |
4kck | 2.1 | 2,014 | H45 | A | 803 | ki | = | 0.005 | uM | -8.30103 | MOAD | Ki=0.005uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(CC[NH2+]Cc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 460.652 | 4.99064 | 88.37 | 9 | 32 | 5 | 4 | 0.138384 |
4kck | 2.1 | 2,014 | H45 | B | 803 | ki | = | 0.005 | uM | -8.30103 | MOAD | Ki=0.005uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(CC[NH2+]Cc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 460.652 | 4.99064 | 88.37 | 9 | 32 | 5 | 4 | 0.138384 |
4kcl | 1.93 | 2,014 | H44 | A | 803 | ki | = | 0.005 | uM | -8.30103 | MOAD | Ki=0.005uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1ccc(CC[NH2+]Cc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1 | 460.652 | 4.99064 | 88.37 | 9 | 32 | 5 | 4 | 0.138384 |
4kcl | 1.93 | 2,014 | H44 | B | 803 | ki | = | 0.005 | uM | -8.30103 | MOAD | Ki=0.005uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1ccc(CC[NH2+]Cc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1 | 460.652 | 4.99064 | 88.37 | 9 | 32 | 5 | 4 | 0.138384 |
4kcm | 2.074 | 2,014 | 1QF | A | 803 | ki | = | 0.049 | uM | -7.309804 | MOAD | Ki=0.049uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CC[N@H+](CCc1ccc(NC(=N)c2cccs2)cc1)Cc1cccc(NC(=N)c2cccs2)c1 | 488.706 | 5.33204 | 76.2 | 10 | 34 | 5 | 4 | 0.154535 |
4kcm | 2.074 | 2,014 | 1QF | B | 803 | ki | = | 0.049 | uM | -7.309804 | MOAD | Ki=0.049uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CC[N@H+](CCc1ccc(NC(=N)c2cccs2)cc1)Cc1cccc(NC(=N)c2cccs2)c1 | 488.706 | 5.33204 | 76.2 | 10 | 34 | 5 | 4 | 0.154535 |
4kcn | 1.85 | 2,014 | 5H3 | A | 805 | ki | = | 0.011 | uM | -7.958607 | MOAD | Ki=0.011uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(C[NH2+]CCc2cccc(F)c2)c1)c1cccs1 | 354.474 | 3.63077 | 52.49 | 7 | 25 | 3 | 2 | 0.338682 |
4kcn | 1.85 | 2,014 | 5H3 | B | 803 | ki | = | 0.011 | uM | -7.958607 | MOAD | Ki=0.011uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | N=C(Nc1cccc(C[NH2+]CCc2cccc(F)c2)c1)c1cccs1 | 354.474 | 3.63077 | 52.49 | 7 | 25 | 3 | 2 | 0.338682 |
4kco | 1.86 | 2,014 | 5H4 | A | 803 | ki | = | 0.073 | uM | -7.136677 | MOAD | Ki=0.073uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CC[N@H+](CCc1cccc(F)c1)Cc1cccc(NC(=N)c2cccs2)c1 | 382.528 | 3.97217 | 40.32 | 8 | 27 | 3 | 2 | 0.40036 |
4kco | 1.86 | 2,014 | 5H4 | B | 803 | ki | = | 0.073 | uM | -7.136677 | MOAD | Ki=0.073uM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | CC[N@H+](CCc1cccc(F)c1)Cc1cccc(NC(=N)c2cccs2)c1 | 382.528 | 3.97217 | 40.32 | 8 | 27 | 3 | 2 | 0.40036 |
4kcp | 2.07 | 2,014 | H44 | A | 503 | ki | = | 2.7 | uM | -5.568636 | MOAD | Ki=2.7uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | N=C(Nc1ccc(CC[NH2+]Cc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1 | 460.652 | 4.99064 | 88.37 | 9 | 32 | 5 | 4 | 0.138384 |
4kcp | 2.07 | 2,014 | H44 | B | 503 | ki | = | 2.7 | uM | -5.568636 | MOAD | Ki=2.7uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | N=C(Nc1ccc(CC[NH2+]Cc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1 | 460.652 | 4.99064 | 88.37 | 9 | 32 | 5 | 4 | 0.138384 |
4kcq | 2.03 | 2,014 | 1QF | A | 506 | ki | = | 41.4 | uM | -4.383 | MOAD | Ki=41.4uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CC[N@H+](CCc1ccc(NC(=N)c2cccs2)cc1)Cc1cccc(NC(=N)c2cccs2)c1 | 488.706 | 5.33204 | 76.2 | 10 | 34 | 5 | 4 | 0.154535 |
4kcq | 2.03 | 2,014 | 1QF | B | 503 | ki | = | 41.4 | uM | -4.383 | MOAD | Ki=41.4uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CC[N@H+](CCc1ccc(NC(=N)c2cccs2)cc1)Cc1cccc(NC(=N)c2cccs2)c1 | 488.706 | 5.33204 | 76.2 | 10 | 34 | 5 | 4 | 0.154535 |
4kcr | 2.09 | 2,014 | 5H3 | A | 503 | ki | = | 0.9 | uM | -6.045757 | MOAD | Ki=0.9uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | N=C(Nc1cccc(C[NH2+]CCc2cccc(F)c2)c1)c1cccs1 | 354.474 | 3.63077 | 52.49 | 7 | 25 | 3 | 2 | 0.338682 |
4kcr | 2.09 | 2,014 | 5H3 | B | 503 | ki | = | 0.9 | uM | -6.045757 | MOAD | Ki=0.9uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | N=C(Nc1cccc(C[NH2+]CCc2cccc(F)c2)c1)c1cccs1 | 354.474 | 3.63077 | 52.49 | 7 | 25 | 3 | 2 | 0.338682 |
4kcs | 2.05 | 2,014 | 5H4 | A | 503 | ki | = | 21.7 | uM | -4.66354 | MOAD | Ki=21.7uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CC[N@H+](CCc1cccc(F)c1)Cc1cccc(NC(=N)c2cccs2)c1 | 382.528 | 3.97217 | 40.32 | 8 | 27 | 3 | 2 | 0.40036 |
4kcs | 2.05 | 2,014 | 5H4 | B | 503 | ki | = | 21.7 | uM | -4.66354 | MOAD | Ki=21.7uM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | CC[N@H+](CCc1cccc(F)c1)Cc1cccc(NC(=N)c2cccs2)c1 | 382.528 | 3.97217 | 40.32 | 8 | 27 | 3 | 2 | 0.40036 |
4kcx | 2.0 | 2,013 | 1QK | A | 201 | kd | = | 37 | uM | -4.431798 | MOAD | Kd=37.0uM | Q58F21,Q58F21 | Bromodomain testis-specific protein,Bromodomain testis-specific protein | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 | 396.495 | 2.2785 | 92.63 | 7 | 29 | 2 | 7 | 0.47017 |
4kcx | 2.0 | 2,013 | 1QK | B | 201 | kd | = | 37 | uM | -4.431798 | MOAD | Kd=37.0uM | Q58F21,Q58F21 | Bromodomain testis-specific protein,Bromodomain testis-specific protein | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 | 396.495 | 2.2785 | 92.63 | 7 | 29 | 2 | 7 | 0.47017 |
4kd7 | 2.715 | 2,013 | 9DR | A | 202 | ic50 | = | 61 | nM | -7.21467 | BindingDB | IC50=61nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccncc2)c1 | 359.433 | 2.8682 | 99.94 | 4 | 27 | 2 | 6 | 0.69493 |
4kd7 | 2.715 | 2,013 | 9DR | B | 202 | ic50 | = | 61 | nM | -7.21467 | BindingDB | IC50=61nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccncc2)c1 | 359.433 | 2.8682 | 99.94 | 4 | 27 | 2 | 6 | 0.69493 |
4ke0 | 2.3 | 2,013 | 1R8 | A | 501 | ic50 | = | 0.017 | uM | -7.769551 | MOAD | ic50=0.017uM | P56817 | Beta-secretase 1 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2 | 491.696 | 4.1537 | 75.17 | 5 | 36 | 3 | 3 | 0.588154 |
4ke0 | 2.3 | 2,013 | 1R8 | B | 501 | ic50 | = | 0.017 | uM | -7.769551 | MOAD | ic50=0.017uM | P56817,P56817 | Beta-secretase 1,Beta-secretase 1 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2 | 491.696 | 4.1537 | 75.17 | 5 | 36 | 3 | 3 | 0.588154 |
4ke0 | 2.3 | 2,013 | 1R8 | C | 501 | ic50 | = | 0.017 | uM | -7.769551 | MOAD | ic50=0.017uM | P56817 | Beta-secretase 1 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2 | 491.696 | 4.1537 | 75.17 | 5 | 36 | 3 | 3 | 0.588154 |
4ke1 | 1.91 | 2,013 | 1R6 | A | 404 | ic50 | = | 0.0025 | uM | -8.60206 | MOAD | ic50=0.0025uM | P56817 | Beta-Secretase 1 | CCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2 | 556.727 | 3.4589 | 97.17 | 5 | 41 | 3 | 5 | 0.448563 |
4keb | 1.45 | 2,013 | 1QZ | A | 202 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2cccc3cnccc23)c1 | 423.52 | 4.5824 | 99.94 | 4 | 32 | 2 | 6 | 0.466077 |
4kew | 1.89 | 2,013 | 1C6 | A | 502 | kd | = | 1.67 | uM | -5.777284 | MOAD | Kd=1.67uM | P14779 | Bifunctional P-450/NADPH-P450 reductase | COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | 329.425 | 3.88424 | 60.03 | 5 | 23 | 1 | 5 | 0.719784 |
4kew | 1.89 | 2,013 | 1C6 | B | 502 | kd | = | 1.67 | uM | -5.777284 | MOAD | Kd=1.67uM | P14779 | Bifunctional P-450/NADPH-P450 reductase | COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | 329.425 | 3.88424 | 60.03 | 5 | 23 | 1 | 5 | 0.719784 |
4key | 2.05 | 2,013 | 1C6 | A | 502 | kd | = | 0.212 | uM | -6.673664 | MOAD | Kd=0.212uM | P14779 | Bifunctional P-450/NADPH-P450 reductase | COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | 329.425 | 3.88424 | 60.03 | 5 | 23 | 1 | 5 | 0.719784 |
4key | 2.05 | 2,013 | 1C6 | B | 502 | kd | = | 0.212 | uM | -6.673664 | MOAD | Kd=0.212uM | P14779 | Bifunctional P-450/NADPH-P450 reductase | COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | 329.425 | 3.88424 | 60.03 | 5 | 23 | 1 | 5 | 0.719784 |
4kfa | 1.98 | 2,014 | ZOL | A | 404 | ki | = | 85.9 | nM | -7.066007 | BindingDB | IC50=100nM,Ki=85.9nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] | 268.058 | -3.6434 | 164.43 | 4 | 16 | 1 | 9 | 0.545608 |
4kfg | 1.6 | 2,014 | DOO | A | 303 | ki | <= | 0.05 | nM | -10.30103 | BindingDB | Ki=<0.050000nM | P0AES6 | DNA gyrase subunit B | CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CC[NH2+][C@H]4C3)c12 | 435.487 | 1.95452 | 108.46 | 4 | 32 | 3 | 7 | 0.449636 |
4kfg | 1.6 | 2,014 | DOO | B | 302 | ki | <= | 0.05 | nM | -10.30103 | BindingDB | Ki=<0.050000nM | P0AES6,P0AES6 | DNA gyrase subunit B,DNA gyrase subunit B | CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CC[NH2+][C@H]4C3)c12 | 435.487 | 1.95452 | 108.46 | 4 | 32 | 3 | 7 | 0.449636 |
4kfj | 1.76 | 2,013 | 1R0 | A | 202 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | P00374 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2cccc3cnccc23)c1 | 409.493 | 4.0214 | 99.94 | 4 | 31 | 2 | 6 | 0.493924 |
4kfn | 1.6 | 2,013 | 1QR | A | 601 | ic50 | = | 9 | nM | -8.045757 | BindingDB | IC50=9.0nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cnccc2[nH]1 | 398.488 | 2.6675 | 95.16 | 5 | 28 | 2 | 4 | 0.690711 |
4kfn | 1.6 | 2,013 | 1QR | B | 601 | ic50 | = | 9 | nM | -8.045757 | BindingDB | IC50=9.0nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc2cnccc2[nH]1 | 398.488 | 2.6675 | 95.16 | 5 | 28 | 2 | 4 | 0.690711 |
4kfo | 1.6 | 2,013 | 1QS | A | 601 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5.0nM,EC50=1.1nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1 | 427.432 | 3.3753 | 80.54 | 5 | 30 | 1 | 5 | 0.529623 |
4kfo | 1.6 | 2,013 | 1QS | B | 601 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5.0nM,EC50=1.1nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1 | 427.432 | 3.3753 | 80.54 | 5 | 30 | 1 | 5 | 0.529623 |
4kfp | 1.84 | 2,013 | 1R7 | A | 601 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)[C@H]2CC[N@H+](C3CCOCC3)CC2)cc1)n1cc2ccncc2c1 | 483.614 | 1.7942 | 94.73 | 5 | 34 | 2 | 6 | 0.577176 |
4kfp | 1.84 | 2,013 | 1R7 | B | 601 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(NCc1ccc(S(=O)(=O)[C@H]2CC[N@H+](C3CCOCC3)CC2)cc1)n1cc2ccncc2c1 | 483.614 | 1.7942 | 94.73 | 5 | 34 | 2 | 6 | 0.577176 |
4kil | 1.75 | 2,013 | 1R5 | A | 305 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | F0TRT1 | Polymerase PA | O=c1[nH]c2cc(-c3ccc(F)cc3)ccc2cc1O | 255.248 | 3.0398 | 53.09 | 1 | 19 | 2 | 2 | 0.701822 |
4kin | 1.97 | 2,013 | 1M8 | A | 401 | ic50 | = | 4.8 | nM | -8.318759 | MOAD | ic50=4.8nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 | 410.926 | 5.52142 | 58.2 | 5 | 28 | 2 | 3 | 0.581248 |
4kin | 1.97 | 2,013 | 1M8 | B | 401 | ic50 | = | 4.8 | nM | -8.318759 | MOAD | ic50=4.8nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 | 410.926 | 5.52142 | 58.2 | 5 | 28 | 2 | 3 | 0.581248 |
4kin | 1.97 | 2,013 | 1M8 | C | 401 | ic50 | = | 4.8 | nM | -8.318759 | MOAD | ic50=4.8nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 | 410.926 | 5.52142 | 58.2 | 5 | 28 | 2 | 3 | 0.581248 |
4kin | 1.97 | 2,013 | 1M8 | D | 401 | ic50 | = | 4.8 | nM | -8.318759 | MOAD | ic50=4.8nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc(-c2ccccc2Cl)s1 | 410.926 | 5.52142 | 58.2 | 5 | 28 | 2 | 3 | 0.581248 |
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