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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4ub7 | 2.1 | 2,015 | 3G5 | A | 401 | ki | = | 2.5 | nM | -8.60206 | MOAD | Ki=2.5nM | P68400 | Casein kinase II subunit alpha | O=C([O-])c1ccc(-c2oc3c(Br)cc(Br)cc3c(=O)c2O)cc1 | 439.035 | 3.0541 | 90.57 | 2 | 23 | 1 | 5 | 0.663478 |
4ubp | 1.55 | 2,000 | HAE | C | 800 | ki | = | 2.6 | uM | -5.585027 | MOAD | Ki=2.6uM | P41020 | PROTEIN (UREASE (CHAIN C)) | CC(=O)NO | 75.067 | -0.4883 | 49.33 | 0 | 5 | 2 | 2 | 0.301333 |
4ubs | 2.2 | 2,014 | DIF | A | 503 | kd | = | 65 | uM | -4.187087 | MOAD | Kd=65.0uM | Q825I8 | Pentalenic acid synthase | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
4ubs | 2.2 | 2,014 | DIF | A | 502 | kd | = | 65 | uM | -4.187087 | MOAD | Kd=65.0uM | Q825I8 | Pentalenic acid synthase | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
4ucc | 2.05 | 2,015 | ZKW | A | 301 | kd | = | 48 | uM | -4.318759 | MOAD | Kd=48.0uM | P03418 | NUCLEOPROTEIN | O=C([O-])c1cc(C(=O)[O-])n(Cc2ccc(Cl)cc2Cl)n1 | 313.096 | -0.0348 | 98.08 | 4 | 20 | 0 | 6 | 0.788915 |
4ucc | 2.05 | 2,015 | ZKW | B | 301 | kd | = | 48 | uM | -4.318759 | MOAD | Kd=48.0uM | P03418 | NUCLEOPROTEIN | O=C([O-])c1cc(C(=O)[O-])n(Cc2ccc(Cl)cc2Cl)n1 | 313.096 | -0.0348 | 98.08 | 4 | 20 | 0 | 6 | 0.788915 |
4ucm | 2.32 | 2,015 | X6W | A | 1423 | kd | = | 180 | uM | -3.744727 | MOAD | Kd=180.0uM | Q4Q5S8 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | C[NH2+]Cc1cc(-c2ccccc2)nn1C | 202.281 | 0.7803 | 34.43 | 3 | 15 | 1 | 2 | 0.783907 |
4ucp | 1.5 | 2,015 | 9X3 | A | 1422 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | Q4Q5S8 | GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE | C[NH2+]Cc1cccc(C[NH+]2CCOCC2)c1 | 222.332 | -1.2051 | 30.28 | 4 | 16 | 2 | 1 | 0.658177 |
4ud9 | 1.124 | 2,015 | FQI | H | 1257 | kd | = | 475 | uM | -3.323306 | MOAD | Kd=475.0uM | P00734,P00734 | Thrombin heavy chain,Prothrombin | NC(=O)c1ccc(Cl)s1 | 161.613 | 1.5004 | 43.09 | 1 | 9 | 1 | 2 | 0.666703 |
4uda | 2.03 | 2,015 | DEX | A | 1985 | ki | = | 6.3 | nM | -8.200659 | MOAD | Ki=6.3nM | P08235 | MINERALOCORTICOID RECEPTOR | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 392.467 | 1.8957 | 94.83 | 2 | 28 | 3 | 5 | 0.667213 |
4udb | 2.36 | 2,015 | CV7 | A | 1987 | ki | = | 0.18 | nM | -9.744727 | MOAD | Ki=0.18nM | P08235 | MINERALOCORTICOID RECEPTOR | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO | 470.606 | 3.497 | 93.06 | 3 | 34 | 2 | 6 | 0.655928 |
4udc | 2.5 | 2,015 | DEX | A | 1778 | kd | = | 19 | nM | -7.721246 | BindingDB | EC50=2.5nM,Ki=1.2nM,IC50=5nM,Kd=19nM | P04150 | GLUCOCORTICOID RECEPTOR | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 392.467 | 1.8957 | 94.83 | 2 | 28 | 3 | 5 | 0.667213 |
4udd | 1.8 | 2,015 | CV7 | A | 1782 | ki | = | 0.31 | nM | -9.508638 | BindingDB | Ki=0.31nM | P04150 | GLUCOCORTICOID RECEPTOR | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO | 470.606 | 3.497 | 93.06 | 3 | 34 | 2 | 6 | 0.655928 |
4udw | 1.16 | 2,015 | N6L | H | 1249 | kd | = | 0.27 | uM | -6.568636 | MOAD | Kd=0.27uM | P00734,P00734 | THROMBIN HEAVY CHAIN,THROMBIN LIGHT CHAIN | [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl | 421.348 | 2.4538 | 77.05 | 6 | 28 | 2 | 2 | 0.751999 |
4ue7 | 1.129 | 2,015 | MRZ | H | 1258 | kd | = | 107 | uM | -3.970616 | MOAD | Kd=107.0uM | P00734,P00734 | THROMBIN HEAVY CHAIN,THROMBIN LIGHT CHAIN | NC(=[NH2+])N1CCCCC1 | 128.199 | -1.4539 | 54.85 | 0 | 9 | 2 | 0 | 0.309497 |
4uee | 2.27 | 2,016 | LA9 | A | 1309 | ki | = | 0.14 | nM | -9.853872 | BindingDB | Ki=0.140000nM | P15085,P15085 | CARBOXYPEPTIDASE A1,CARBOXYPEPTIDASE A1 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)[P@](=O)([O-])C[C@@H](CCc1ccccc1)C(=O)[O-] | 438.461 | 0.6367 | 138.46 | 12 | 30 | 2 | 6 | 0.459301 |
4uee | 2.27 | 2,016 | LA9 | B | 1309 | ki | = | 0.14 | nM | -9.853872 | BindingDB | Ki=0.140000nM | P15085,P15085 | CARBOXYPEPTIDASE A1,CARBOXYPEPTIDASE A1 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)[P@](=O)([O-])C[C@@H](CCc1ccccc1)C(=O)[O-] | 438.461 | 0.6367 | 138.46 | 12 | 30 | 2 | 6 | 0.459301 |
4ueh | 1.16 | 2,015 | BEN | H | 1249 | kd | = | 355 | uM | -3.449772 | MOAD | Kd=355.0uM | P00734,P00734 | THROMBIN HEAVY CHAIN,THROMBIN LIGHT CHAIN | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
4ufh | 2.16 | 2,015 | GIF | A | 1001 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P54818 | GALACTOCEREBROSIDASE | OC[C@H]1C[NH2+]C[C@@H](O)[C@H]1O | 148.182 | -3.1063 | 77.3 | 1 | 10 | 4 | 3 | 0.317844 |
4ufi | 2.4 | 2,015 | AGK | A | 1001 | ki | = | 630 | nM | -6.200659 | MOAD | Ki=630.0nM | P54818 | GALACTOCEREBROSIDASE | OC[C@H]1[NH2+]NC[C@@H](O)[C@H]1O | 149.17 | -3.8493 | 89.33 | 1 | 10 | 5 | 4 | 0.246916 |
4ufj | 2.2 | 2,015 | IF7 | A | 1001 | ki | = | 52 | uM | -4.283997 | MOAD | Ki=52.0uM | P54818 | GALACTOCEREBROSIDASE | O=C1NC[C@H](CO)[C@H](O)[C@@H]1O | 161.157 | -2.5535 | 89.79 | 1 | 11 | 4 | 4 | 0.340539 |
4ufk | 2.402 | 2,015 | LDU | A | 1001 | ki | = | 130 | uM | -3.886057 | MOAD | Ki=130.0uM | P54818 | GALACTOCEREBROSIDASE | OC[C@H]1[NH2+]C[C@@H](O)[C@H]1O | 134.155 | -3.3539 | 77.3 | 1 | 9 | 4 | 3 | 0.302422 |
4ufl | 2.4 | 2,015 | DZX | A | 1001 | ki | = | 2.3 | mM | -2.638272 | MOAD | Ki=2.3mM | P54818 | GALACTOCEREBROSIDASE | OC[C@@H]1[C@H](O)[C@H](O)[C@@H]2CC[C@H]1[NH2+]2 | 174.22 | -2.5753 | 77.3 | 1 | 12 | 4 | 3 | 0.352603 |
4ufm | 2.4 | 2,015 | DGJ | A | 1001 | ki | = | 190 | uM | -3.721246 | MOAD | Ki=190.0uM | P54818 | GALACTOCEREBROSIDASE | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@H]1O | 164.181 | -3.993 | 97.53 | 1 | 11 | 5 | 4 | 0.272743 |
4ufu | 2.1 | 2,016 | 2ZI | A | 2165 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | Cc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12 | 304.271 | 3.91732 | 45.75 | 1 | 22 | 1 | 2 | 0.740428 |
4ufu | 2.1 | 2,016 | 2ZI | B | 2165 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | Q9H2K2 | TANKYRASE-2 | Cc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12 | 304.271 | 3.91732 | 45.75 | 1 | 22 | 1 | 2 | 0.740428 |
4ufy | 1.7 | 2,016 | M3W | A | 2165 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | Cc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1 | 250.301 | 3.20694 | 45.75 | 1 | 19 | 1 | 2 | 0.720466 |
4ufy | 1.7 | 2,016 | M3W | B | 2165 | ic50 | = | 7 | nM | -8.154902 | MOAD | ic50=7.0nM | Q9H2K2 | TANKYRASE-2 | Cc1ccc(-c2nc3c(C)cccc3c(=O)[nH]2)cc1 | 250.301 | 3.20694 | 45.75 | 1 | 19 | 1 | 2 | 0.720466 |
4ug2 | 2.6 | 2,015 | NGI | A | 1311 | kd | = | 36 | nM | -7.443697 | BindingDB | Ki=27nM,Kd=36nM,IC50=19nM,EC50=19953nM | P29274 | THERMOSTABILISED HUMAN A2A RECEPTOR | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)[O-])cc4)nc32)[C@H](O)[C@@H]1O | 498.52 | -1.4991 | 200.57 | 10 | 36 | 5 | 12 | 0.21775 |
4ug2 | 2.6 | 2,015 | NGI | B | 1307 | kd | = | 36 | nM | -7.443697 | BindingDB | Ki=27nM,Kd=36nM,IC50=19nM,EC50=19953nM | P29274 | THERMOSTABILISED HUMAN A2A RECEPTOR | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)[O-])cc4)nc32)[C@H](O)[C@@H]1O | 498.52 | -1.4991 | 200.57 | 10 | 36 | 5 | 12 | 0.21775 |
4ug5 | 2.352 | 2,015 | XFK | A | 904 | kd | = | 5,030 | nM | -5.298432 | BindingDB | Kd=5.03e+3nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)nc(N)c3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
4ug6 | 1.81 | 2,015 | XFJ | A | 904 | kd | = | 2,680 | nM | -5.571865 | BindingDB | Kd=2.68e+3nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(CCc2cncc(CCc3cc(C)cc(N)n3)c2)c1 | 347.466 | 3.22324 | 90.71 | 6 | 26 | 2 | 5 | 0.714257 |
4ug7 | 1.76 | 2,015 | 1EV | A | 904 | kd | = | 4,470 | nM | -5.349692 | BindingDB | Kd=4.47e+3nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)c1 | 371.488 | 3.69992 | 101.61 | 6 | 28 | 2 | 5 | 0.687743 |
4ug8 | 1.888 | 2,015 | HW1 | A | 904 | kd | = | 450 | nM | -6.346787 | BindingDB | Kd=4.5e+2nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(CCCCCO[C@H]2C[NH2+]C[C@H]2Cc2cc(C)cc(N)n2)c1 | 384.548 | 1.79174 | 103.66 | 9 | 28 | 3 | 5 | 0.571992 |
4ug9 | 1.841 | 2,015 | 1EW | A | 904 | kd | = | 8,610 | nM | -5.064997 | BindingDB | Kd=8.61e+3nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(CCc2ccc(CCC[NH3+])c(CCc3cc(C)cc(N)n3)c2)c1 | 404.582 | 3.00274 | 105.46 | 9 | 30 | 3 | 4 | 0.509608 |
4uga | 1.9 | 2,015 | Q05 | A | 904 | kd | = | 61,000 | nM | -4.21467 | BindingDB | Kd=6.10e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(COc2cccc(C[NH2+]CCc3cccc(F)c3)c2)c1 | 366.46 | 2.99642 | 64.75 | 8 | 27 | 2 | 3 | 0.602542 |
4ugb | 1.912 | 2,015 | QJ7 | A | 904 | kd | = | 237,000 | nM | -3.625252 | BindingDB | Kd=2.37e+5nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(COc2cncc(C[NH2+]CCc3cccc(F)c3)c2)c1 | 367.448 | 2.39142 | 77.64 | 8 | 27 | 2 | 4 | 0.599491 |
4ugc | 1.801 | 2,015 | 1Q6 | A | 904 | kd | = | 18,700 | nM | -4.728158 | BindingDB | Kd=1.87e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(COC[C@H](C[NH3+])OCc2cc(C)cc(N)n2)c1 | 332.428 | 0.60174 | 123.92 | 8 | 24 | 3 | 6 | 0.65015 |
4ugd | 2.03 | 2,015 | Q14 | A | 904 | kd | = | 37,900 | nM | -4.421361 | BindingDB | Kd=3.79e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(COCC[C@@H](C[NH3+])OCc2cc(C)cc(N)n2)c1 | 346.455 | 0.99184 | 123.92 | 9 | 25 | 3 | 6 | 0.581742 |
4ugg | 2.356 | 2,015 | S5D | A | 904 | kd | = | 25,600 | nM | -4.59176 | BindingDB | Kd=2.56e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(CCc2cccc([C@H]([NH3+])Cc3cc(C)cc(N)n3)c2)c1 | 362.501 | 2.56874 | 105.46 | 6 | 27 | 3 | 4 | 0.626427 |
4ugh | 1.994 | 2,015 | 4V4 | A | 1367 | kd | = | 50,460 | nM | -4.297053 | BindingDB | Kd=5.046e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | C[NH2+]CCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 | 299.442 | 1.38682 | 58.76 | 7 | 22 | 2 | 3 | 0.812037 |
4ugi | 1.801 | 2,015 | SKO | A | 904 | kd | = | 18,300 | nM | -4.737549 | BindingDB | Kd=1.83e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | C[NH2+]CCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4ugk | 1.62 | 2,015 | 7S9 | A | 904 | kd | = | 22,300 | nM | -4.651695 | BindingDB | Kd=2.23e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(CCc2cncc(CC[NH+](C)C)c2)c1 | 285.415 | 0.83942 | 56.24 | 6 | 21 | 2 | 3 | 0.826766 |
4ugl | 1.82 | 2,015 | S90 | A | 904 | kd | = | 62,140 | nM | -4.206629 | BindingDB | Kd=6.214e+4nM | O34453 | NITRIC OXIDE SYNTHASE | C[NH2+]CCN(c1cc(F)cc(CCc2cc(C)cc(N)n2)c1)C1CC1 | 343.47 | 2.05852 | 58.76 | 8 | 25 | 2 | 3 | 0.771278 |
4ugm | 2.09 | 2,015 | 1QE | A | 804 | kd | = | 99,000 | nM | -4.004365 | BindingDB | Kd=9.9e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | N=C(Nc1cccc(CCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 430.602 | 6.46974 | 71.76 | 7 | 30 | 4 | 4 | 0.200377 |
4ugn | 2.09 | 2,015 | H49 | A | 904 | kd | = | 17,800 | nM | -4.74958 | BindingDB | Kd=1.78e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | N=C(Nc1cccc(C[NH2+]C[C@@H]2CCC[NH2+]2)c1)c1cccs1 | 316.474 | 0.97477 | 69.1 | 6 | 22 | 4 | 2 | 0.465558 |
4ugo | 2.38 | 2,015 | 1QF | A | 904 | kd | = | 62,300 | nM | -4.205512 | BindingDB | Kd=6.23e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | 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 |
4ugr | 2.09 | 2,015 | 6E5 | A | 904 | kd | = | 11,000 | nM | -4.958607 | BindingDB | Kd=1.10e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | N=C(Nc1cccc(COC[C@@H]2C[C@H](OCc3cccc(NC(=N)c4cccs4)c3)C[NH2+]2)c1)c1cccs1 | 546.742 | 5.12224 | 106.83 | 11 | 38 | 5 | 6 | 0.13293 |
4ugs | 1.99 | 2,015 | H36 | A | 904 | kd | = | 127,000 | nM | -3.896196 | BindingDB | Kd=1.27e+5nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 | 462.6 | 6.14234 | 90.22 | 9 | 32 | 4 | 6 | 0.136554 |
4ugw | 1.901 | 2,015 | HW1 | A | 904 | kd | = | 450 | nM | -6.346787 | BindingDB | Kd=4.5e+2nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | Cc1cc(N)nc(CCCCCO[C@H]2C[NH2+]C[C@H]2Cc2cc(C)cc(N)n2)c1 | 384.548 | 1.79174 | 103.66 | 9 | 28 | 3 | 5 | 0.571992 |
4ugy | 1.801 | 2,015 | EXI | A | 904 | kd | = | 57,600 | nM | -4.239578 | BindingDB | Kd=5.76e+4nM | O34453 | NITRIC OXIDE SYNTHASE OXYGENASE | C[NH2+]CCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4ugz | 2.076 | 2,015 | 4V4 | A | 800 | ki | = | 130 | nM | -6.886057 | MOAD | Ki=130.0nM | P29476,P29476 | NEURONAL NITRIC OXIDE SYNTHASE,NEURONAL NITRIC OXIDE SYNTHASE | C[NH2+]CCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 | 299.442 | 1.38682 | 58.76 | 7 | 22 | 2 | 3 | 0.812037 |
4ugz | 2.076 | 2,015 | 4V4 | B | 800 | ki | = | 130 | nM | -6.886057 | MOAD | Ki=130.0nM | P29476,P29476 | NEURONAL NITRIC OXIDE SYNTHASE,NEURONAL NITRIC OXIDE SYNTHASE | C[NH2+]CCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 | 299.442 | 1.38682 | 58.76 | 7 | 22 | 2 | 3 | 0.812037 |
4uh0 | 2.039 | 2,015 | SKO | A | 800 | ki | = | 35 | nM | -7.455932 | MOAD | Ki=35.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4uh0 | 2.039 | 2,015 | SKO | B | 800 | ki | = | 35 | nM | -7.455932 | MOAD | Ki=35.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cccc(CCc2cc(C)cc(N)n2)n1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4uh1 | 1.8 | 2,015 | EXI | A | 800 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4uh1 | 1.8 | 2,015 | EXI | B | 800 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4uh2 | 1.991 | 2,015 | S84 | A | 800 | ki | = | 67 | nM | -7.173925 | MOAD | Ki=67.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(C(F)(F)F)c1 | 367.439 | 2.40562 | 58.76 | 7 | 26 | 2 | 3 | 0.790147 |
4uh2 | 1.991 | 2,015 | S84 | B | 800 | ki | = | 67 | nM | -7.173925 | MOAD | Ki=67.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(C(F)(F)F)c1 | 367.439 | 2.40562 | 58.76 | 7 | 26 | 2 | 3 | 0.790147 |
4uh3 | 2.03 | 2,015 | S85 | A | 800 | ki | = | 34 | nM | -7.468521 | MOAD | Ki=34.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 | 317.432 | 1.52592 | 58.76 | 7 | 23 | 2 | 3 | 0.814013 |
4uh3 | 2.03 | 2,015 | S85 | B | 800 | ki | = | 34 | nM | -7.468521 | MOAD | Ki=34.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 | 317.432 | 1.52592 | 58.76 | 7 | 23 | 2 | 3 | 0.814013 |
4uh4 | 1.95 | 2,015 | Q1T | A | 800 | ki | = | 24 | nM | -7.619789 | MOAD | Ki=24.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1 | 324.452 | 1.2585 | 82.55 | 7 | 24 | 2 | 4 | 0.803069 |
4uh4 | 1.95 | 2,015 | Q1T | B | 800 | ki | = | 24 | nM | -7.619789 | MOAD | Ki=24.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1 | 324.452 | 1.2585 | 82.55 | 7 | 24 | 2 | 4 | 0.803069 |
4uh5 | 1.983 | 2,015 | EXI | A | 800 | ki | = | 59 | nM | -7.229148 | MOAD | Ki=59.0nM | P29475,P29475 | NEURONAL NITRIC OXIDE SYNTHASE,NEURONAL NITRIC OXIDE SYNTHASE | C[NH2+]CCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4uh5 | 1.983 | 2,015 | EXI | B | 800 | ki | = | 59 | nM | -7.229148 | MOAD | Ki=59.0nM | P29475,P29475 | NEURONAL NITRIC OXIDE SYNTHASE,NEURONAL NITRIC OXIDE SYNTHASE | C[NH2+]CCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4uh6 | 1.98 | 2,015 | Q1T | A | 800 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1 | 324.452 | 1.2585 | 82.55 | 7 | 24 | 2 | 4 | 0.803069 |
4uh6 | 1.98 | 2,015 | Q1T | B | 800 | ki | = | 55 | nM | -7.259637 | MOAD | Ki=55.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1 | 324.452 | 1.2585 | 82.55 | 7 | 24 | 2 | 4 | 0.803069 |
4uh7 | 2.235 | 2,015 | 4V4 | A | 800 | ki | = | 20,240 | nM | -4.693789 | MOAD | Ki=20240.0nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 | 299.442 | 1.38682 | 58.76 | 7 | 22 | 2 | 3 | 0.812037 |
4uh7 | 2.235 | 2,015 | 4V4 | A | 801 | ki | = | 20,240 | nM | -4.693789 | MOAD | Ki=20240.0nM | P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 | 299.442 | 1.38682 | 58.76 | 7 | 22 | 2 | 3 | 0.812037 |
4uh7 | 2.235 | 2,015 | 4V4 | B | 800 | ki | = | 20,240 | nM | -4.693789 | MOAD | Ki=20240.0nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cccc(CCc2cc(C)cc(N)n2)c1 | 299.442 | 1.38682 | 58.76 | 7 | 22 | 2 | 3 | 0.812037 |
4uh8 | 2.3 | 2,015 | EXI | A | 800 | ki | = | 12,910 | nM | -4.889074 | MOAD | Ki=12910.0nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4uh8 | 2.3 | 2,015 | EXI | B | 800 | ki | = | 12,910 | nM | -4.889074 | MOAD | Ki=12910.0nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
4uh9 | 2.14 | 2,015 | S85 | A | 801 | ki | = | 30,238 | nM | -4.519447 | MOAD | Ki=30238.0nM | P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 | 317.432 | 1.52592 | 58.76 | 7 | 23 | 2 | 3 | 0.814013 |
4uh9 | 2.14 | 2,015 | S85 | A | 800 | ki | = | 30,238 | nM | -4.519447 | MOAD | Ki=30238.0nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 | 317.432 | 1.52592 | 58.76 | 7 | 23 | 2 | 3 | 0.814013 |
4uh9 | 2.14 | 2,015 | S85 | B | 800 | ki | = | 30,238 | nM | -4.519447 | MOAD | Ki=30238.0nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cc(F)cc(CCc2cc(C)cc(N)n2)c1 | 317.432 | 1.52592 | 58.76 | 7 | 23 | 2 | 3 | 0.814013 |
4uha | 2.2 | 2,015 | Q1T | A | 800 | ki | = | 24,950 | nM | -4.602929 | MOAD | Ki=24950.0nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1 | 324.452 | 1.2585 | 82.55 | 7 | 24 | 2 | 4 | 0.803069 |
4uha | 2.2 | 2,015 | Q1T | B | 800 | ki | = | 24,950 | nM | -4.602929 | MOAD | Ki=24950.0nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | C[NH2+]CCN(C)c1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1 | 324.452 | 1.2585 | 82.55 | 7 | 24 | 2 | 4 | 0.803069 |
4uhg | 1.7 | 2,016 | SZ5 | A | 2165 | ic50 | = | 540 | nM | -6.267606 | MOAD | ic50=540.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 236.274 | 2.89852 | 45.75 | 1 | 18 | 1 | 2 | 0.705735 |
4uhg | 1.7 | 2,016 | SZ5 | B | 2165 | ic50 | = | 540 | nM | -6.267606 | MOAD | ic50=540.0nM | Q9H2K2 | TANKYRASE-2 | Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1 | 236.274 | 2.89852 | 45.75 | 1 | 18 | 1 | 2 | 0.705735 |
4uhr | 2.6 | 2,015 | NGI | A | 1320 | kd | = | 36 | nM | -7.443697 | BindingDB | Ki=27nM,Kd=36nM,IC50=19nM,EC50=19953nM | P29274 | THERMOSTABILISED HUMAN A2A RECEPTOR | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)[O-])cc4)nc32)[C@H](O)[C@@H]1O | 498.52 | -1.4991 | 200.57 | 10 | 36 | 5 | 12 | 0.21775 |
4ui3 | 2.0 | 2,016 | 06R | A | 2115 | ic50 | = | 133 | nM | -6.876148 | MOAD | ic50=133.0nM | Q9H2K2,Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2,TANKYRASE-2 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12 | 290.244 | 3.6089 | 45.75 | 1 | 21 | 1 | 2 | 0.743837 |
4ui3 | 2.0 | 2,016 | 06R | B | 2116 | ic50 | = | 133 | nM | -6.876148 | MOAD | ic50=133.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2ccccc12 | 290.244 | 3.6089 | 45.75 | 1 | 21 | 1 | 2 | 0.743837 |
4ui4 | 2.4 | 2,016 | RJN | A | 2116 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | Q9H2K2,Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2,TANKYRASE-2 | O=C(NCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)OCc1ccccc1 | 385.423 | 4.0165 | 84.08 | 5 | 29 | 2 | 4 | 0.543512 |
4ui4 | 2.4 | 2,016 | RJN | B | 2117 | ic50 | = | 45 | nM | -7.346787 | MOAD | ic50=45.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | O=C(NCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)OCc1ccccc1 | 385.423 | 4.0165 | 84.08 | 5 | 29 | 2 | 4 | 0.543512 |
4ui5 | 1.65 | 2,016 | BJ4 | A | 2116 | ic50 | = | 167 | nM | -6.777284 | MOAD | ic50=167.0nM | Q9H2K2,Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2,TANKYRASE-2 | COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)nc12 | 266.3 | 2.90712 | 54.98 | 2 | 20 | 1 | 3 | 0.775563 |
4ui5 | 1.65 | 2,016 | BJ4 | B | 2116 | ic50 | = | 167 | nM | -6.777284 | MOAD | ic50=167.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)nc12 | 266.3 | 2.90712 | 54.98 | 2 | 20 | 1 | 3 | 0.775563 |
4ui6 | 1.8 | 2,016 | ECZ | A | 2113 | ic50 | = | 87 | nM | -7.060481 | MOAD | ic50=87.0nM | Q9H2K2,Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2,TANKYRASE-2 | COc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12 | 320.27 | 3.6175 | 54.98 | 2 | 23 | 1 | 3 | 0.784483 |
4ui6 | 1.8 | 2,016 | ECZ | B | 2114 | ic50 | = | 87 | nM | -7.060481 | MOAD | ic50=87.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | COc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12 | 320.27 | 3.6175 | 54.98 | 2 | 23 | 1 | 3 | 0.784483 |
4ui7 | 1.8 | 2,016 | VT3 | A | 2116 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | Q9H2K2,Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2,TANKYRASE-2 | Cc1ccc(-c2nc3c(O)cccc3c(=O)[nH]2)cc1 | 252.273 | 2.60412 | 65.98 | 1 | 19 | 2 | 3 | 0.699232 |
4ui7 | 1.8 | 2,016 | VT3 | B | 2117 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | Cc1ccc(-c2nc3c(O)cccc3c(=O)[nH]2)cc1 | 252.273 | 2.60412 | 65.98 | 1 | 19 | 2 | 3 | 0.699232 |
4ui8 | 2.05 | 2,016 | IY5 | A | 2115 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | Q9H2K2,Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2,TANKYRASE-2 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12 | 306.243 | 3.3145 | 65.98 | 1 | 22 | 2 | 3 | 0.724593 |
4ui8 | 2.05 | 2,016 | IY5 | B | 2116 | ic50 | = | 25 | nM | -7.60206 | MOAD | ic50=25.0nM | Q9H2K2,Q9H2K2 | TANKYRASE-2,TANKYRASE-2 | O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12 | 306.243 | 3.3145 | 65.98 | 1 | 22 | 2 | 3 | 0.724593 |
4uia | 2.18 | 2,015 | FH9 | A | 1313 | ic50 | = | 0.19 | uM | -6.721246 | MOAD | ic50=0.19uM | P09955 | CARBOXYPEPTIDASE B | CC(C)CCNC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] | 412.575 | 0.3176 | 138 | 13 | 29 | 4 | 4 | 0.323567 |
4uib | 1.94 | 2,015 | GWX | A | 1318 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | P09955 | CARBOXYPEPTIDASE B | CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])C2 | 478.678 | 1.4863 | 138 | 11 | 34 | 4 | 4 | 0.334213 |
4uin | 2.5 | 2,015 | QI9 | H | 1226 | kd | = | 24 | nM | -7.619789 | MOAD | Kd=24.0nM | null | null | C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | 325.432 | 1.7561 | 46.79 | 4 | 24 | 2 | 3 | 0.842243 |
4uit | 1.3 | 2,015 | N1D | A | 1123 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | Q9H8M2 | BROMODOMAIN-CONTAINING PROTEIN 9 | COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N4CCN(S(C)(=O)=O)CC4)sc23)cc1OC | 491.591 | 2.0016 | 98.15 | 5 | 33 | 0 | 8 | 0.541577 |
4uiu | 1.64 | 2,015 | TVU | A | 1123 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | Q9H8M2 | BROMODOMAIN-CONTAINING PROTEIN 9 | COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCS(=O)(=O)CC4)sc23)cc1OC | 476.576 | 2.5912 | 103.7 | 5 | 32 | 1 | 8 | 0.607161 |
4uiv | 1.72 | 2,015 | XZB | A | 1124 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | Q9H8M2 | BROMODOMAIN-CONTAINING PROTEIN 9 | Cn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=[NH+]C3CCS(=O)(=O)CC3)cc2c1=O | 484.545 | 1.6489 | 96.13 | 3 | 32 | 2 | 5 | 0.4366 |
4uiw | 1.73 | 2,015 | H1B | A | 1124 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | Q9H8M2 | BROMODOMAIN-CONTAINING PROTEIN 9 | CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=[NH+]C3CCS(=O)(=O)CC3)cc2c1=O | 498.572 | 2.1318 | 96.13 | 4 | 33 | 2 | 5 | 0.425637 |
4uix | 1.58 | 2,015 | TVU | A | 1171 | ic50 | = | 0 | M | -8 | MOAD | ic50=1e-08M | O60885 | BROMODOMAIN-CONTAINING PROTEIN 4 | COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)NC4CCS(=O)(=O)CC4)sc23)cc1OC | 476.576 | 2.5912 | 103.7 | 5 | 32 | 1 | 8 | 0.607161 |
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