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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4yq3 | 2.49 | 2,016 | 4G1 | A | 301 | ic50 | = | 158 | nM | -6.801343 | BindingDB | IC50=158nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | Cc1cccc(C(=O)NCC2(NC(=O)c3cccc4nocc34)CCCC2)c1 | 377.444 | 3.60882 | 84.23 | 5 | 28 | 2 | 4 | 0.711374 |
4yq4 | 1.89 | 2,016 | 4G3 | A | 301 | ic50 | = | 1,995 | nM | -5.700057 | BindingDB | IC50=1995nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1ccc(NCc2cccc(O)c2)nc1 | 243.266 | 1.4982 | 88.24 | 4 | 18 | 3 | 4 | 0.758835 |
4yq5 | 1.76 | 2,016 | 4G0 | A | 301 | ic50 | = | 3,981 | nM | -5.400008 | BindingDB | IC50=3981nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | CN(C)c1cccc(CNc2ccc(C(N)=O)cn2)c1 | 270.336 | 1.8586 | 71.25 | 5 | 20 | 2 | 4 | 0.869607 |
4yq6 | 1.9 | 2,016 | 4FX | A | 301 | ic50 | = | 794 | nM | -6.100179 | BindingDB | IC50=794nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | COc1ccccc1CNc1ccc(C(N)=O)cn1 | 257.293 | 1.8012 | 77.24 | 5 | 19 | 2 | 4 | 0.855853 |
4yq7 | 1.8 | 2,016 | 4G4 | A | 301 | ic50 | = | 6,310 | nM | -5.199971 | BindingDB | IC50=6310nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | CN(C)c1ccccc1CNc1ccc(C(N)=O)cn1 | 270.336 | 1.8586 | 71.25 | 5 | 20 | 2 | 4 | 0.869607 |
4yq8 | 1.94 | 2,016 | 4FV | A | 301 | ic50 | = | 7,943 | nM | -5.100015 | BindingDB | IC50=7943nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | Nc1nonc1C(=O)N[C@@H]1CC[C@H](O)C1 | 212.209 | -0.705 | 114.27 | 2 | 15 | 3 | 6 | 0.596536 |
4yq9 | 1.64 | 2,016 | 4GO | A | 301 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1ccc(NC2CCCC2)nc1 | 205.261 | 1.535 | 68.01 | 3 | 15 | 2 | 3 | 0.785978 |
4yqa | 1.55 | 2,016 | 4GN | A | 301 | ic50 | = | 501 | nM | -6.300162 | BindingDB | IC50=501nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1ccc(NCC2CCCC2)nc1 | 219.288 | 1.7826 | 68.01 | 4 | 16 | 2 | 3 | 0.81071 |
4yqb | 2.1 | 2,016 | 4GM | A | 301 | ic50 | = | 1,259 | nM | -5.899974 | BindingDB | IC50=1259nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1ccc(NCc2ccccc2O)nc1 | 243.266 | 1.4982 | 88.24 | 4 | 18 | 3 | 4 | 0.758835 |
4yqc | 1.89 | 2,016 | EFW | A | 301 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1ccc(N[C@@H]2CC[C@@H](O)C2)nc1 | 221.26 | 0.5058 | 88.24 | 3 | 16 | 3 | 4 | 0.693365 |
4yqd | 1.45 | 2,015 | 4GZ | A | 301 | ic50 | = | 7,943 | nM | -5.100015 | BindingDB | IC50=7943nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | Cc1cccc(C(=O)NCCC2(CNc3ccc(C(N)=O)cn3)CCCCC2)c1 | 394.519 | 3.67142 | 97.11 | 8 | 29 | 3 | 4 | 0.636237 |
4yqg | 1.858 | 2,016 | 4GY | A | 301 | ic50 | = | 1,995 | nM | -5.700057 | BindingDB | IC50=1995nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | Nc1nonc1C(=O)NCC1CCCCC1 | 224.264 | 0.9619 | 94.04 | 3 | 16 | 2 | 5 | 0.797102 |
4yqh | 2.308 | 2,015 | 4F7 | A | 803 | ic50 | = | 0.009 | uM | -8.045757 | MOAD | ic50=0.009uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | c1ccc(-c2c[nH]c(CCc3cnc4ccccc4n3)n2)cc1 | 300.365 | 3.8051 | 54.46 | 4 | 23 | 1 | 3 | 0.623355 |
4yqh | 2.308 | 2,015 | 4F7 | B | 803 | ic50 | = | 0.009 | uM | -8.045757 | MOAD | ic50=0.009uM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | c1ccc(-c2c[nH]c(CCc3cnc4ccccc4n3)n2)cc1 | 300.365 | 3.8051 | 54.46 | 4 | 23 | 1 | 3 | 0.623355 |
4yqi | 1.92 | 2,016 | 4GX | A | 301 | ic50 | = | 15,849 | nM | -4.799998 | BindingDB | IC50=15849nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | Nc1nonc1C(=O)N1CC[NH+](Cc2ccccn2)CC1 | 289.319 | -1.4123 | 102.58 | 3 | 21 | 2 | 6 | 0.719321 |
4yqj | 1.94 | 2,016 | 4GT | A | 301 | ic50 | = | 631 | nM | -6.199971 | BindingDB | IC50=631nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1cnc(NC2CCCC2)nc1N | 221.264 | 0.5122 | 106.92 | 3 | 16 | 3 | 5 | 0.689053 |
4yqk | 1.83 | 2,016 | 4GS | A | 301 | ic50 | = | 19,953 | nM | -4.699992 | BindingDB | IC50=19953nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | Nc1nonc1C(=O)NC1CC[NH2+]CC1 | 212.233 | -1.8926 | 110.65 | 2 | 15 | 3 | 5 | 0.530394 |
4yqn | 2.2 | 2,016 | 4H3 | A | 301 | ic50 | = | 1,585 | nM | -5.799971 | BindingDB | IC50=1585nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1ccc(N[C@@H]2C[C@H](CO)[C@@H](O)C2)nc1 | 251.286 | -0.2758 | 108.47 | 4 | 18 | 4 | 5 | 0.588505 |
4yqo | 1.68 | 2,016 | 4H1 | A | 301 | ic50 | = | 501 | nM | -6.300162 | BindingDB | IC50=501nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1ccc(NC[C@@H]2CCC[C@H](C[NH3+])C2)nc1 | 263.365 | 0.6407 | 95.65 | 5 | 19 | 3 | 3 | 0.727122 |
4yqp | 2.601 | 2,016 | 4H6 | A | 301 | ic50 | = | 1,995 | nM | -5.700057 | BindingDB | IC50=1995nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | NC(=O)c1ccc(NCc2ccccc2N2CCOCC2)nc1 | 312.373 | 1.6292 | 80.48 | 5 | 23 | 2 | 5 | 0.876885 |
4yqq | 1.78 | 2,016 | 4H7 | A | 301 | ic50 | = | 794 | nM | -6.100179 | BindingDB | IC50=794nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | C[NH+]1CCN(c2ccccc2CNc2ccc(C(N)=O)cn2)CC1 | 326.424 | 0.1273 | 75.69 | 5 | 24 | 3 | 4 | 0.729891 |
4yqr | 1.701 | 2,016 | 4HQ | A | 301 | ic50 | = | 100,000 | nM | -4 | BindingDB | IC50=100000nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | C[NH+]1CCN(C(=O)c2nonc2N)CC1 | 212.233 | -2.3777 | 89.69 | 1 | 15 | 2 | 5 | 0.542457 |
4yqs | 1.902 | 2,016 | 4H9 | A | 301 | ic50 | = | 2,512 | nM | -5.59998 | BindingDB | IC50=2512nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | COc1ccc(C(=O)n2ncnc2N)cc1 | 218.216 | 0.5574 | 83.03 | 2 | 16 | 1 | 6 | 0.795691 |
4yqt | 1.6 | 2,016 | 4H8 | A | 301 | ic50 | = | 794 | nM | -6.100179 | BindingDB | IC50=794nM | P43912 | tRNA (guanine-N(1)-)-methyltransferase | CC(C)(C)CNc1ncc(C(N)=O)c(N)n1 | 223.28 | 0.6157 | 106.92 | 3 | 16 | 3 | 5 | 0.695774 |
4yrd | 2.44 | 2,015 | 3IT | A | 402 | kd | = | 27 | uM | -4.568636 | MOAD | Kd=27.0uM | A0A0H3JP37 | Capsular polysaccharide synthesis enzyme Cap5F | C=C(C)c1ccccc(=O)c1O | 162.188 | 1.7855 | 37.3 | 1 | 12 | 1 | 2 | 0.683057 |
4yrd | 2.44 | 2,015 | 3IT | B | 402 | kd | = | 27 | uM | -4.568636 | MOAD | Kd=27.0uM | A0A0H3JP37 | Capsular polysaccharide synthesis enzyme Cap5F | C=C(C)c1ccccc(=O)c1O | 162.188 | 1.7855 | 37.3 | 1 | 12 | 1 | 2 | 0.683057 |
4ys7 | 2.502 | 2,015 | 4GK | A | 803 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1ncc(C)n2nc(CCc3nc4c5cccnc5ccc4n3C)nc12 | 357.421 | 2.96124 | 73.79 | 3 | 27 | 0 | 7 | 0.496239 |
4ys7 | 2.502 | 2,015 | 4GK | B | 803 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | Q9Y233,Q9Y233 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A,cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Cc1ncc(C)n2nc(CCc3nc4c5cccnc5ccc4n3C)nc12 | 357.421 | 2.96124 | 73.79 | 3 | 27 | 0 | 7 | 0.496239 |
4ysl | 1.4618 | 2,015 | GSH | A | 302 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | A5VWI3,A5VWI3 | Beta-lactamase domain protein,Beta-lactamase domain protein | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
4ysl | 1.4618 | 2,015 | GSH | B | 302 | kd | = | 1.6 | uM | -5.79588 | MOAD | Kd=1.6uM | A5VWI3,A5VWI3 | Beta-lactamase domain protein,Beta-lactamase domain protein | [NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
4ysx | 2.25 | 2,015 | E23 | B | 304 | ic50 | = | 0.0055 | uM | -8.259637 | MOAD | ic50=0.0055uM | P92506,O44074,P92507 | Cytochrome b-large subunit,Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial,Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial | CC(C)(C)c1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1 | 335.369 | 4.9329 | 29.1 | 3 | 24 | 1 | 1 | 0.846213 |
4ysx | 2.25 | 2,015 | E23 | G | 202 | ic50 | = | 0.0055 | uM | -8.259637 | MOAD | ic50=0.0055uM | P92507,P92506,O44074 | Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial,Cytochrome b-large subunit,Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial | CC(C)(C)c1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1 | 335.369 | 4.9329 | 29.1 | 3 | 24 | 1 | 1 | 0.846213 |
4yt6 | 2.07 | 2,015 | 4JY | H | 301 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P08709,P08709 | Coagulation factor VII (heavy chain),Coagulation factor VII (light chain) | CCOc1cc(OC(C)C)c(F)c([C@@H](Nc2ccc(C(N)=[NH2+])cc2)c2nc(-c3ccccc3)c[nH]2)c1 | 488.587 | 4.0676 | 110.78 | 10 | 36 | 4 | 4 | 0.198703 |
4yt7 | 2.3 | 2,015 | 4K1 | H | 301 | ki | = | 1.7 | nM | -8.769551 | MOAD | Ki=1.7nM | P08709,P08709 | Coagulation factor VII (heavy chain),Coagulation factor VII (light chain) | CCOc1cc(OC(C)C)c(F)c([C@@H](Nc2ccc(C(N)=[NH2+])cc2)c2nc(-c3ccccc3C(N)=O)c[nH]2)c1 | 531.612 | 3.1665 | 153.87 | 11 | 39 | 5 | 5 | 0.147978 |
4ytf | 1.78 | 2,015 | 4HZ | A | 4000 | ki | = | 0.007 | uM | -8.154902 | MOAD | Ki=0.007uM | O60674 | Tyrosine-protein kinase JAK2 | C[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F | 416.766 | 3.2913 | 95.59 | 5 | 28 | 3 | 5 | 0.554654 |
4yth | 2.04 | 2,015 | 467 | A | 4000 | ki | = | 0.002 | uM | -8.69897 | MOAD | Ki=0.002uM | O60674 | Tyrosine-protein kinase JAK2 | CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F | 430.793 | 3.6814 | 95.59 | 5 | 29 | 3 | 5 | 0.536589 |
4yti | 2.52 | 2,015 | VJK | A | 4000 | ki | = | 13 | nM | -7.886057 | BindingDB | IC50=>10000nM,Ki=13nM | O60674 | Tyrosine-protein kinase JAK2 | CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F | 392.385 | 3.279 | 95.59 | 6 | 28 | 3 | 5 | 0.59841 |
4yu2 | 2.9 | 2,015 | 4H5 | A | 502 | ic50 | = | 181 | nM | -6.742321 | BindingDB | IC50=181nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1 | 271.707 | 3.37508 | 50.84 | 2 | 19 | 0 | 4 | 0.67156 |
4yu2 | 2.9 | 2,015 | 4H5 | B | 502 | ic50 | = | 181 | nM | -6.742321 | BindingDB | IC50=181nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1 | 271.707 | 3.37508 | 50.84 | 2 | 19 | 0 | 4 | 0.67156 |
4yu2 | 2.9 | 2,015 | 4H5 | C | 502 | ic50 | = | 181 | nM | -6.742321 | BindingDB | IC50=181nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1 | 271.707 | 3.37508 | 50.84 | 2 | 19 | 0 | 4 | 0.67156 |
4yu2 | 2.9 | 2,015 | 4H5 | D | 501 | ic50 | = | 181 | nM | -6.742321 | BindingDB | IC50=181nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | COc1ccc2c3ccnc(Cl)c3n(CC#N)c2c1 | 271.707 | 3.37508 | 50.84 | 2 | 19 | 0 | 4 | 0.67156 |
4yua | 2.0 | 2,015 | REF | A | 902 | ki | = | 13.4 | uM | -4.872895 | MOAD | Ki=13.4uM | P00489 | Glycogen phosphorylase, muscle form | O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | 302.194 | 1.3128 | 141.34 | 0 | 22 | 4 | 8 | 0.216285 |
4yuw | 1.97 | 2,015 | 4JU | A | 302 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | Q4DA73 | Spermidine synthase, putative | C[C@H]1CC[C@H]([NH3+])CC1 | 114.212 | 0.807 | 27.64 | 0 | 8 | 1 | 0 | 0.482377 |
4yuw | 1.97 | 2,015 | 4JU | B | 302 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | Q4DA73 | Spermidine synthase, putative | C[C@H]1CC[C@H]([NH3+])CC1 | 114.212 | 0.807 | 27.64 | 0 | 8 | 1 | 0 | 0.482377 |
4yux | 1.6 | 2,015 | 4JT | A | 502 | ic50 | = | 180 | uM | -3.744727 | MOAD | ic50=180.0uM | Q4DA73,Q4DA73 | Spermidine synthase, putative,Spermidine synthase, putative | NC1=[NH+]c2ccccc2SC1 | 165.241 | -0.1384 | 39.99 | 0 | 11 | 2 | 2 | 0.561568 |
4yux | 1.6 | 2,015 | 4JT | B | 502 | ic50 | = | 180 | uM | -3.744727 | MOAD | ic50=180.0uM | Q4DA73,Q4DA73 | Spermidine synthase, putative,Spermidine synthase, putative | NC1=[NH+]c2ccccc2SC1 | 165.241 | -0.1384 | 39.99 | 0 | 11 | 2 | 2 | 0.561568 |
4yuy | 1.58 | 2,015 | 1SQ | A | 502 | ic50 | = | 460 | uM | -3.337242 | MOAD | ic50=460.0uM | Q4DA73 | Spermidine synthase, putative | Nc1nccc2ccccc12 | 144.177 | 1.817 | 38.91 | 0 | 11 | 1 | 2 | 0.612085 |
4yuy | 1.58 | 2,015 | 1SQ | B | 502 | ic50 | = | 460 | uM | -3.337242 | MOAD | ic50=460.0uM | Q4DA73 | Spermidine synthase, putative | Nc1nccc2ccccc12 | 144.177 | 1.817 | 38.91 | 0 | 11 | 1 | 2 | 0.612085 |
4yuz | 1.97 | 2,015 | 4JV | B | 302 | ic50 | = | 9.1 | uM | -5.040959 | MOAD | ic50=9.1uM | Q4DA73,Q4DA73 | Spermidine synthase, putative,Spermidine synthase, putative | Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1 | 280.331 | 2.68162 | 87.05 | 3 | 21 | 2 | 5 | 0.769841 |
4yuz | 1.97 | 2,015 | 4JV | D | 302 | ic50 | = | 9.1 | uM | -5.040959 | MOAD | ic50=9.1uM | Q4DA73,Q4DA73 | Spermidine synthase, putative,Spermidine synthase, putative | Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1 | 280.331 | 2.68162 | 87.05 | 3 | 21 | 2 | 5 | 0.769841 |
4yv0 | 1.95 | 2,015 | 4JW | B | 302 | ic50 | = | 530 | uM | -3.275724 | MOAD | ic50=530.0uM | Q4DA73,Q4DA73 | Spermidine synthase, putative,Spermidine synthase, putative | CN(C(=O)[C@@H]1COc2ccccc2O1)c1ccccc1 | 269.3 | 2.4894 | 38.77 | 2 | 20 | 0 | 3 | 0.840445 |
4yv0 | 1.95 | 2,015 | 4JW | D | 302 | ic50 | = | 530 | uM | -3.275724 | MOAD | ic50=530.0uM | Q4DA73,Q4DA73 | Spermidine synthase, putative,Spermidine synthase, putative | CN(C(=O)[C@@H]1COc2ccccc2O1)c1ccccc1 | 269.3 | 2.4894 | 38.77 | 2 | 20 | 0 | 3 | 0.840445 |
4yv1 | 1.85 | 2,015 | 4K2 | B | 302 | ic50 | = | 830 | uM | -3.080922 | MOAD | ic50=830.0uM | Q4DA73,Q4DA73 | Spermidine synthase, putative,Spermidine synthase, putative | O=C(Oc1cccc2cccnc12)N1CCCCC1 | 256.305 | 3.2195 | 42.43 | 1 | 19 | 0 | 3 | 0.786371 |
4yv1 | 1.85 | 2,015 | 4K2 | D | 302 | ic50 | = | 830 | uM | -3.080922 | MOAD | ic50=830.0uM | Q4DA73,Q4DA73 | Spermidine synthase, putative,Spermidine synthase, putative | O=C(Oc1cccc2cccnc12)N1CCCCC1 | 256.305 | 3.2195 | 42.43 | 1 | 19 | 0 | 3 | 0.786371 |
4yv5 | 1.9 | 2,015 | SVR | A | 205 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | Q9I834,Q9I834 | Basic phospholipase A2 homolog 2,Basic phospholipase A2 homolog 2 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1 | 1,291.254 | 4.68764 | 500.73 | 16 | 86 | 6 | 23 | 0.071454 |
4yv5 | 1.9 | 2,015 | SVR | B | 207 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | Q9I834,Q9I834 | Basic phospholipase A2 homolog 2,Basic phospholipase A2 homolog 2 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1 | 1,291.254 | 4.68764 | 500.73 | 16 | 86 | 6 | 23 | 0.071454 |
4yvb | 1.351 | 2,016 | BTN | A | 5001 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
4yvb | 1.351 | 2,016 | BTN | B | 201 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
4yvb | 1.351 | 2,016 | BTN | C | 201 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
4yvb | 1.351 | 2,016 | BTN | D | 201 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
4yvc | 3.2 | 2,015 | 4KH | A | 501 | ki | = | 1,100 | nM | -5.958607 | BindingDB | Ki=1100nM | Q13464 | Rho-associated protein kinase 1 | O=C(Nc1nc(-c2ccncc2)cs1)c1ccccc1F | 299.33 | 3.5965 | 54.88 | 3 | 21 | 1 | 4 | 0.803694 |
4yvc | 3.2 | 2,015 | 4KH | B | 501 | ki | = | 1,100 | nM | -5.958607 | BindingDB | Ki=1100nM | Q13464 | Rho-associated protein kinase 1 | O=C(Nc1nc(-c2ccncc2)cs1)c1ccccc1F | 299.33 | 3.5965 | 54.88 | 3 | 21 | 1 | 4 | 0.803694 |
4yve | 3.4 | 2,015 | 4KK | A | 501 | ki | = | 100 | nM | -7 | BindingDB | Ki=100nM | Q13464 | Rho-associated protein kinase 1 | COc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1 | 325.393 | 3.3949 | 64.11 | 5 | 23 | 1 | 5 | 0.780739 |
4yve | 3.4 | 2,015 | 4KK | B | 501 | ki | = | 100 | nM | -7 | BindingDB | Ki=100nM | Q13464 | Rho-associated protein kinase 1 | COc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1 | 325.393 | 3.3949 | 64.11 | 5 | 23 | 1 | 5 | 0.780739 |
4yvx | 2.3 | 2,015 | GMR | A | 401 | ic50 | = | 0.85 | uM | -6.070581 | MOAD | ic50=0.85uM | P42330 | Aldo-keto reductase family 1 member C3 | CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](C)CC3)cc2)C1=O | 490.626 | 3.074 | 124.68 | 7 | 34 | 3 | 5 | 0.541762 |
4yvx | 2.3 | 2,015 | GMR | B | 401 | ic50 | = | 0.85 | uM | -6.070581 | MOAD | ic50=0.85uM | P42330 | Aldo-keto reductase family 1 member C3 | CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@@H](C)CC3)cc2)C1=O | 490.626 | 3.074 | 124.68 | 7 | 34 | 3 | 5 | 0.541762 |
4yvz | 2.495 | 2,015 | 3AT | A | 403 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | Q9WY43,Q9WY43 | DNA integrity scanning protein DisA,DNA integrity scanning protein DisA | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])C[C@H]1O | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
4yvz | 2.495 | 2,015 | 3AT | B | 401 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | Q9WY43,Q9WY43 | DNA integrity scanning protein DisA,DNA integrity scanning protein DisA | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C[C@H]1O | 487.151 | -3.1278 | 270.22 | 8 | 30 | 2 | 17 | 0.348269 |
4yw7 | 1.82 | 2,015 | 4J0 | C | 201 | kd | = | 130 | nM | -6.886057 | MOAD | Kd=130.0nM | Q05097,Q05097,Q05097,Q05097 | PA-I galactophilic lectin,PA-I galactophilic lectin,PA-I galactophilic lectin,PA-I galactophilic lectin | OC[C@H]1O[C@@H](OCCCc2cn([C@H]3[C@H](O)[C@@H](O)[C@H](c4cn([C@H]5[C@H](O)[C@@H](O)[C@H](n6cc([C@@H]7O[C@H](CO)[C@@H](n8cc(CCCO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@H]7O)nn6)O[C@@H]5CO)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O | 1,149.088 | -10.8058 | 531.36 | 21 | 80 | 17 | 36 | 0.034454 |
4yw7 | 1.82 | 2,015 | 4J0 | I | 202 | kd | = | 130 | nM | -6.886057 | MOAD | Kd=130.0nM | Q05097,Q05097 | PA-I galactophilic lectin,PA-I galactophilic lectin | OC[C@H]1O[C@@H](OCCCc2cn([C@H]3[C@H](O)[C@@H](O)[C@H](c4cn([C@H]5[C@H](O)[C@@H](O)[C@H](n6cc([C@@H]7O[C@H](CO)[C@@H](n8cc(CCCO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@H]7O)nn6)O[C@@H]5CO)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O | 1,149.088 | -10.8058 | 531.36 | 21 | 80 | 17 | 36 | 0.034454 |
4yw9 | 1.4 | 2,015 | 1WD | A | 706 | ki | = | 45 | uM | -4.346787 | MOAD | Ki=45.0uM | P07379 | Phosphoenolpyruvate carboxykinase, cytosolic [GTP] | O=C([O-])c1ncccc1[S-] | 153.162 | -0.6491 | 53.02 | 1 | 10 | 0 | 4 | 0.503007 |
4ywa | 1.192 | 2,015 | 4J9 | A | 202 | kd | = | 28 | nM | -7.552842 | MOAD | Kd=28.0nM | Q05097,Q05097,Q05097 | PA-I galactophilic lectin,PA-I galactophilic lectin,PA-I galactophilic lectin | OC[C@H]1O[C@@H](OCc2cn([C@H]3[C@H](O)[C@@H](O)[C@H](c4cn([C@H]5[C@H](O)[C@@H](O)[C@H](n6cc([C@@H]7O[C@H](CO)[C@@H](n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@H]7O)nn6)O[C@@H]5CO)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O | 1,092.98 | -11.671 | 531.36 | 17 | 76 | 17 | 36 | 0.046675 |
4ywa | 1.192 | 2,015 | 4J9 | C | 201 | kd | = | 28 | nM | -7.552842 | MOAD | Kd=28.0nM | Q05097,Q05097,Q05097 | PA-I galactophilic lectin,PA-I galactophilic lectin,PA-I galactophilic lectin | OC[C@H]1O[C@@H](OCc2cn([C@H]3[C@H](O)[C@@H](O)[C@H](c4cn([C@H]5[C@H](O)[C@@H](O)[C@H](n6cc([C@@H]7O[C@H](CO)[C@@H](n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@H]7O)nn6)O[C@@H]5CO)nn4)O[C@@H]3CO)nn2)[C@H](O)[C@@H](O)[C@H]1O | 1,092.98 | -11.671 | 531.36 | 17 | 76 | 17 | 36 | 0.046675 |
4ywu | 2.4 | 2,015 | SSN | A | 501 | ki | = | 0.1 | mM | -4 | MOAD | Ki=0.1mM | A0A0J9X1M8 | Succinic semialdehyde dehydrogenase | O=CCCC(=O)[O-] | 101.081 | -1.2846 | 57.2 | 3 | 7 | 0 | 3 | 0.415671 |
4ywu | 2.4 | 2,015 | SSN | B | 501 | ki | = | 0.1 | mM | -4 | MOAD | Ki=0.1mM | A0A0J9X1M8 | Succinic semialdehyde dehydrogenase | O=CCCC(=O)[O-] | 101.081 | -1.2846 | 57.2 | 3 | 7 | 0 | 3 | 0.415671 |
4ywv | 2.4 | 2,015 | SSN | A | 501 | ki | = | 0.1 | mM | -4 | MOAD | Ki=0.1mM | A0A0J9X1M8 | Succinic semialdehyde dehydrogenase | O=CCCC(=O)[O-] | 101.081 | -1.2846 | 57.2 | 3 | 7 | 0 | 3 | 0.415671 |
4ywv | 2.4 | 2,015 | SSN | B | 501 | ki | = | 0.1 | mM | -4 | MOAD | Ki=0.1mM | A0A0J9X1M8 | Succinic semialdehyde dehydrogenase | O=CCCC(=O)[O-] | 101.081 | -1.2846 | 57.2 | 3 | 7 | 0 | 3 | 0.415671 |
4ywy | 1.95 | 2,015 | PBD | A | 402 | ki | = | 60 | nM | -7.221849 | BindingDB | Ki=60nM,IC50=5300nM | Q16769 | Glutaminyl-peptide cyclotransferase | COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC | 320.418 | 2.277 | 60.34 | 7 | 22 | 2 | 5 | 0.602789 |
4ywy | 1.95 | 2,015 | PBD | B | 402 | ki | = | 60 | nM | -7.221849 | BindingDB | Ki=60nM,IC50=5300nM | Q16769 | Glutaminyl-peptide cyclotransferase | COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC | 320.418 | 2.277 | 60.34 | 7 | 22 | 2 | 5 | 0.602789 |
4ywy | 1.95 | 2,015 | PBD | C | 402 | ki | = | 60 | nM | -7.221849 | BindingDB | Ki=60nM,IC50=5300nM | Q16769,Q16769 | Glutaminyl-peptide cyclotransferase,Glutaminyl-peptide cyclotransferase | COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC | 320.418 | 2.277 | 60.34 | 7 | 22 | 2 | 5 | 0.602789 |
4yx4 | 1.01 | 2,016 | FB2 | A | 303 | kd | = | 1,073.4 | nM | -5.969238 | MOAD | Kd=1073.4nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccccc1 | 157.194 | 0.334 | 60.16 | 1 | 10 | 1 | 2 | 0.638364 |
4yxi | 0.96 | 2,016 | 4J8 | A | 304 | kd | = | 318.8 | nM | -6.496482 | MOAD | Kd=318.8nM | P00918 | Carbonic anhydrase 2 | Cc1ccc(S(N)(=O)=O)cc1 | 171.221 | 0.64242 | 60.16 | 1 | 11 | 1 | 2 | 0.67374 |
4yxi | 0.96 | 2,016 | 4J8 | A | 303 | kd | = | 318.8 | nM | -6.496482 | MOAD | Kd=318.8nM | P00918 | Carbonic anhydrase 2 | Cc1ccc(S(N)(=O)=O)cc1 | 171.221 | 0.64242 | 60.16 | 1 | 11 | 1 | 2 | 0.67374 |
4yxo | 1.06 | 2,016 | 4JC | A | 304 | kd | = | 91.4 | nM | -7.039054 | MOAD | Kd=91.4nM | P00918 | Carbonic anhydrase 2 | CCc1ccc(S(N)(=O)=O)cc1 | 185.248 | 0.8964 | 60.16 | 2 | 12 | 1 | 2 | 0.743633 |
4yxo | 1.06 | 2,016 | 4JC | A | 305 | kd | = | 91.4 | nM | -7.039054 | MOAD | Kd=91.4nM | P00918 | Carbonic anhydrase 2 | CCc1ccc(S(N)(=O)=O)cc1 | 185.248 | 0.8964 | 60.16 | 2 | 12 | 1 | 2 | 0.743633 |
4yxu | 1.08 | 2,016 | 4JE | A | 304 | kd | = | 57.4 | nM | -7.241088 | MOAD | Kd=57.4nM | P00918 | Carbonic anhydrase 2 | CCCc1ccc(S(N)(=O)=O)cc1 | 199.275 | 1.2865 | 60.16 | 3 | 13 | 1 | 2 | 0.796905 |
4yxu | 1.08 | 2,016 | 4JE | A | 305 | kd | = | 57.4 | nM | -7.241088 | MOAD | Kd=57.4nM | P00918 | Carbonic anhydrase 2 | CCCc1ccc(S(N)(=O)=O)cc1 | 199.275 | 1.2865 | 60.16 | 3 | 13 | 1 | 2 | 0.796905 |
4yyl | 1.905 | 2,015 | 4KN | A | 302 | ic50 | = | 9.7 | uM | -5.013228 | MOAD | ic50=9.7uM | P03433 | Polymerase acidic protein | O=C(COc1ccc(F)cc1)c1ccc(O)c(O)c1O | 278.235 | 2.2042 | 86.99 | 4 | 20 | 3 | 5 | 0.589263 |
4yyl | 1.905 | 2,015 | 4KN | A | 303 | ic50 | = | 9.7 | uM | -5.013228 | MOAD | ic50=9.7uM | P03433 | Polymerase acidic protein | O=C(COc1ccc(F)cc1)c1ccc(O)c(O)c1O | 278.235 | 2.2042 | 86.99 | 4 | 20 | 3 | 5 | 0.589263 |
4yyl | 1.905 | 2,015 | 4KN | A | 301 | ic50 | = | 9.7 | uM | -5.013228 | MOAD | ic50=9.7uM | P03433 | Polymerase acidic protein | O=C(COc1ccc(F)cc1)c1ccc(O)c(O)c1O | 278.235 | 2.2042 | 86.99 | 4 | 20 | 3 | 5 | 0.589263 |
4yz9 | 2.463 | 2,015 | 4K7 | A | 1001 | ki | = | 200 | nM | -6.69897 | MOAD | Ki=200.0nM | O75460,O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1,Serine/threonine-protein kinase/endoribonuclease IRE1 | Cc1ccc(CNC(=O)N2CCC[C@]3(CC[N@@H+](Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1 | 447.43 | 4.08242 | 36.78 | 4 | 30 | 2 | 1 | 0.728378 |
4yz9 | 2.463 | 2,015 | 4K7 | B | 1001 | ki | = | 200 | nM | -6.69897 | MOAD | Ki=200.0nM | O75460,O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1,Serine/threonine-protein kinase/endoribonuclease IRE1 | Cc1ccc(CNC(=O)N2CCC[C@]3(CC[N@@H+](Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1 | 447.43 | 4.08242 | 36.78 | 4 | 30 | 2 | 1 | 0.728378 |
4yz9 | 2.463 | 2,015 | 4K7 | C | 1001 | ki | = | 200 | nM | -6.69897 | MOAD | Ki=200.0nM | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | Cc1ccc(CNC(=O)N2CCC[C@]3(CC[N@@H+](Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1 | 447.43 | 4.08242 | 36.78 | 4 | 30 | 2 | 1 | 0.728378 |
4yzn | 1.55 | 2,015 | 4K5 | A | 1301 | ic50 | = | 15.4 | uM | -4.812479 | MOAD | ic50=15.4uM | Q6XHB2 | Probable serine/threonine-protein kinase roco4 | COc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1 | 455.412 | 3.4334 | 88.61 | 6 | 32 | 2 | 7 | 0.645529 |
4yzu | 1.41 | 2,015 | 4K6 | A | 301 | ki | = | 9 | uM | -5.045757 | MOAD | Ki=9.0uM | P00740,P00740 | Coagulation factor IX,Coagulation factor IX | Cc1cc2nc(CCNC(=O)c3ccc(-n4cnnc4)cc3)[nH]c2cc1C | 360.421 | 2.73294 | 88.49 | 5 | 27 | 2 | 5 | 0.572694 |
4z0g | 1.25 | 2,015 | 5GP | A | 600 | ki | = | 600 | uM | -3.221849 | MOAD | Ki=600.0uM | Q756Z6 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
4z0g | 1.25 | 2,015 | 5GP | B | 600 | ki | = | 600 | uM | -3.221849 | MOAD | Ki=600.0uM | Q756Z6 | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
4z0k | 1.41 | 2,015 | 4LN | A | 301 | ki | = | 0.462 | uM | -6.335358 | MOAD | Ki=0.462uM | P00740,P00740 | Coagulation factor IX,Coagulation factor IX | Cc1ccc(O)c2c3c(nn12)CC[C@@](C)(NC(=O)c1ccc(-n2cnnc2)cc1)C3 | 402.458 | 2.60642 | 97.34 | 3 | 30 | 2 | 7 | 0.549022 |
4z0q | 1.45 | 2,015 | 4K9 | A | 1002 | ki | = | 6.8 | nM | -8.167491 | MOAD | Ki=6.8nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1 | 316.382 | 1.927 | 80.47 | 2 | 22 | 1 | 3 | 0.918947 |
4z1e | 2.01 | 2,015 | DF5 | A | 302 | ki | = | 5.7 | nM | -8.244125 | MOAD | Ki=5.7nM | P00918 | Carbonic anhydrase 2 | COc1ccc2c(ccc[n+]2C(=O)c2ccc(S(N)(=O)=O)cc2)c1 | 343.384 | 1.4718 | 90.34 | 3 | 24 | 1 | 4 | 0.729315 |
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