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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2toh | 2.3 | 1,999 | HBI | A | 500 | ki | = | 70 | uM | -4.154902 | MOAD | Ki=70.0uM | P04177 | TYROSINE 3-MONOOXYGENASE | C[C@H](O)[C@H](O)C1=Nc2c(nc(N)[nH]c2=O)NC1 | 239.235 | -1.4082 | 136.62 | 2 | 17 | 5 | 7 | 0.429853 |
2tpl | 2.5 | 1,997 | HPP | B | 600 | ki | = | 1.25 | mM | -2.90309 | MOAD | Ki=1.25mM | P31013,P31013 | TYROSINE PHENOL-LYASE,TYROSINE PHENOL-LYASE | O=C([O-])CCc1ccc(O)cc1 | 165.168 | 0.0747 | 60.36 | 3 | 12 | 1 | 3 | 0.689256 |
2usn | 2.2 | 1,998 | IN8 | A | 300 | ki | = | 0.31 | uM | -6.508638 | MOAD | Ki=0.31uM | P08254 | STROMELYSIN-1 | O=C(C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)Nc1nnc([S-])s1 | 413.504 | 3.4402 | 93.21 | 7 | 28 | 2 | 7 | 0.455273 |
2uuo | 2.5 | 2,008 | LK3 | A | 1441 | ic50 | = | 170 | uM | -3.769551 | MOAD | ic50=170.0uM | P14900 | UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | CCCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc2c1 | 421.471 | 0.3357 | 135.66 | 12 | 29 | 1 | 7 | 0.487992 |
2uup | 1.88 | 2,008 | LK4 | A | 1440 | ic50 | = | 105 | uM | -3.978811 | MOAD | ic50=105.0uM | P14900 | UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc3c2)cc1 | 466.471 | 0.21738 | 159.45 | 10 | 33 | 1 | 8 | 0.44395 |
2uv0 | 1.8 | 2,007 | OHN | H | 1169 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084,P25084 | TRANSCRIPTIONAL ACTIVATOR PROTEIN LASR,TRANSCRIPTIONAL ACTIVATOR PROTEIN LASR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
2uv0 | 1.8 | 2,007 | OHN | F | 1169 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084,P25084 | TRANSCRIPTIONAL ACTIVATOR PROTEIN LASR,TRANSCRIPTIONAL ACTIVATOR PROTEIN LASR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
2uv0 | 1.8 | 2,007 | OHN | E | 1169 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084,P25084 | TRANSCRIPTIONAL ACTIVATOR PROTEIN LASR,TRANSCRIPTIONAL ACTIVATOR PROTEIN LASR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
2uv0 | 1.8 | 2,007 | OHN | G | 1168 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084,P25084 | TRANSCRIPTIONAL ACTIVATOR PROTEIN LASR,TRANSCRIPTIONAL ACTIVATOR PROTEIN LASR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
2uvm | 1.94 | 2,007 | GVF | A | 1116 | ki | = | 80 | nM | -7.09691 | BindingDB | Ki=80nM | P31749 | RAC-ALPHA SERINE/THREONINE-PROTEIN KINASE | O=P([O-])([O-])Oc1ccc(OP(=O)([O-])[O-])c(OP(=O)([O-])[O-])c1OP(=O)([O-])[O-] | 453.962 | -5.4834 | 289.68 | 8 | 26 | 0 | 16 | 0.330838 |
2uw3 | 2.19 | 2,007 | GVG | A | 1351 | ic50 | = | 80 | uM | -4.09691 | MOAD | ic50=80.0uM | P00517,P61925 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Cc1n[nH]cc1-c1ccccc1 | 158.204 | 2.38512 | 28.68 | 1 | 12 | 1 | 1 | 0.677799 |
2uw4 | 2.0 | 2,007 | L15 | A | 1351 | ic50 | = | 5.2 | uM | -5.283997 | MOAD | ic50=5.2uM | P00517,P61925 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Cc1n[nH]cc1-c1ccc(CC[NH3+])cc1 | 202.281 | 1.16952 | 56.32 | 3 | 15 | 2 | 1 | 0.770896 |
2uw5 | 2.14 | 2,007 | GVN | A | 1351 | ic50 | = | 34 | nM | -7.468521 | MOAD | ic50=34.0nM | P00517,P61925 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | [NH3+]C[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 | 298.797 | 3.1039 | 56.32 | 4 | 21 | 2 | 1 | 0.763814 |
2uw6 | 2.23 | 2,007 | GVO | A | 1351 | ic50 | = | 0.28 | uM | -6.552842 | MOAD | ic50=0.28uM | P00517,P61925 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | [NH3+]C[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 | 298.797 | 3.1039 | 56.32 | 4 | 21 | 2 | 1 | 0.763814 |
2uw7 | 2.1 | 2,007 | GVP | A | 1351 | ic50 | = | 18 | nM | -7.744727 | MOAD | ic50=18.0nM | P00517,P61925 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CC[NH2+]CC2)cc1 | 338.862 | 3.3734 | 45.29 | 3 | 24 | 2 | 1 | 0.75527 |
2uw8 | 2.0 | 2,007 | GVQ | A | 1351 | ic50 | = | 77 | uM | -4.113509 | MOAD | ic50=77.0uM | P00517,P61925 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | [NH3+]C[C@H](c1ccccc1)c1ccc(Cl)cc1 | 232.734 | 2.7138 | 27.64 | 3 | 16 | 1 | 0 | 0.843054 |
2uw9 | 2.1 | 2,007 | GVP | A | 1480 | ic50 | = | 18 | nM | -7.744727 | BindingDB | IC50=18nM | P31751,P49841 | RAC-BETA SERINE/THREONINE-PROTEIN KINASE,GLYCOGEN SYNTHASE KINASE-3 BETA | Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CC[NH2+]CC2)cc1 | 338.862 | 3.3734 | 45.29 | 3 | 24 | 2 | 1 | 0.75527 |
2uwd | 1.9 | 2,007 | 2GG | A | 1228 | kd | = | 4.5 | nM | -8.346787 | MOAD | Kd=4.5nM | P07900 | HEAT SHOCK PROTEIN HSP 90-ALPHA | CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1 | 388.807 | 3.8315 | 104.82 | 5 | 27 | 3 | 6 | 0.613111 |
2uwl | 1.9 | 2,007 | 895 | A | 1245 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P00742,P00742 | COAGULATION FACTOR X,COAGULATION FACTOR X | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O | 447.966 | 1.1398 | 96.02 | 6 | 28 | 1 | 6 | 0.705019 |
2uwo | 1.75 | 2,007 | 701 | A | 1245 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P00742,P00742 | COAGULATION FACTOR X,COAGULATION FACTOR X | C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1 | 461.993 | 1.5299 | 96.02 | 6 | 29 | 1 | 6 | 0.692634 |
2uwp | 1.75 | 2,007 | 894 | A | 1245 | ki | = | 154 | nM | -6.812479 | MOAD | Ki=154.0nM | P00742,P00742 | COAGULATION FACTOR X,COAGULATION FACTOR X | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O | 449.982 | 0.7116 | 96.02 | 7 | 28 | 1 | 6 | 0.661013 |
2uxi | 2.5 | 2,007 | G50 | B | 1211 | kd | = | 0.05 | uM | -7.30103 | MOAD | Kd=0.05uM | Q9AIU0,Q9AIU0 | HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR,HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR | O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O | 274.272 | 2.3245 | 97.99 | 4 | 20 | 4 | 5 | 0.641341 |
2uxi | 2.5 | 2,007 | G50 | A | 1211 | kd | = | 0.05 | uM | -7.30103 | MOAD | Kd=0.05uM | Q9AIU0,Q9AIU0 | HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR,HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR | O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O | 274.272 | 2.3245 | 97.99 | 4 | 20 | 4 | 5 | 0.641341 |
2uxi | 2.5 | 2,007 | G50 | B | 1212 | kd | = | 0.05 | uM | -7.30103 | MOAD | Kd=0.05uM | Q9AIU0,Q9AIU0 | HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR,HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR | O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O | 274.272 | 2.3245 | 97.99 | 4 | 20 | 4 | 5 | 0.641341 |
2uxu | 2.3 | 2,007 | NAR | A | 1211 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | Q9AIU0 | HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | 272.256 | 2.5099 | 86.99 | 1 | 20 | 3 | 5 | 0.742114 |
2uxu | 2.3 | 2,007 | NAR | B | 1211 | kd | = | 18 | uM | -4.744727 | MOAD | Kd=18.0uM | Q9AIU0,Q9AIU0 | HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR,HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | 272.256 | 2.5099 | 86.99 | 1 | 20 | 3 | 5 | 0.742114 |
2uxz | 1.75 | 2,008 | HI1 | A | 1100 | ki | = | 3.3 | nM | -8.481486 | MOAD | Ki=3.3nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C | 709.682 | 4.5815 | 140.23 | 13 | 47 | 5 | 7 | 0.163873 |
2uy0 | 1.76 | 2,008 | HV1 | B | 1200 | ki | = | 120 | nM | -6.920819 | MOAD | Ki=120.0nM | P03366,P03366 | HIV-1 PROTEASE,HIV-1 PROTEASE | COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C | 723.665 | 4.1081 | 157.3 | 11 | 48 | 5 | 7 | 0.186591 |
2uy3 | 1.9 | 2,007 | H33 | A | 1311 | ki | = | 600 | uM | -3.221849 | MOAD | Ki=600.0uM | P29029 | ENDOCHITINASE | Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O | 214.612 | -0.3863 | 72.68 | 0 | 14 | 1 | 5 | 0.607596 |
2uy4 | 1.75 | 2,007 | AZM | A | 1311 | ki | = | 21 | uM | -4.677781 | MOAD | Ki=21.0uM | P29029 | ENDOCHITINASE | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
2uy5 | 1.6 | 2,007 | H35 | A | 1313 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | P29029 | ENDOCHITINASE | c1coc(CNc2ncnc3nc[nH]c23)c1 | 215.216 | 1.558 | 79.63 | 3 | 16 | 2 | 5 | 0.692592 |
2uyi | 2.1 | 2,007 | K02 | B | 604 | ic50 | = | 0.48 | uM | -6.318759 | MOAD | ic50=0.48uM | P52732,P52732 | KINESIN-LIKE PROTEIN KIF11,KINESIN-LIKE PROTEIN KIF11 | CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2 | 376.547 | 4.6687 | 49.41 | 5 | 25 | 1 | 4 | 0.82433 |
2uyi | 2.1 | 2,007 | K02 | A | 604 | ic50 | = | 0.48 | uM | -6.318759 | MOAD | ic50=0.48uM | P52732,P52732 | KINESIN-LIKE PROTEIN KIF11,KINESIN-LIKE PROTEIN KIF11 | CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@H](C)CC2 | 376.547 | 4.6687 | 49.41 | 5 | 25 | 1 | 4 | 0.82433 |
2uym | 2.11 | 2,007 | K03 | A | 604 | ic50 | = | 3.1 | uM | -5.508638 | MOAD | ic50=3.1uM | P52732,P52732 | KINESIN-LIKE PROTEIN KIF11,KINESIN-LIKE PROTEIN KIF11 | CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)CC2 | 390.574 | 5.0588 | 49.41 | 5 | 26 | 1 | 4 | 0.775717 |
2uym | 2.11 | 2,007 | K03 | B | 604 | ic50 | = | 3.1 | uM | -5.508638 | MOAD | ic50=3.1uM | P52732,P52732 | KINESIN-LIKE PROTEIN KIF11,KINESIN-LIKE PROTEIN KIF11 | CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)CC2 | 390.574 | 5.0588 | 49.41 | 5 | 26 | 1 | 4 | 0.775717 |
2uzb | 2.7 | 2,007 | C75 | A | 1297 | ic50 | = | 120 | nM | -6.920819 | BindingDB | IC50=120nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1 | 363.42 | 1.99337 | 112.26 | 4 | 24 | 3 | 6 | 0.719328 |
2uzb | 2.7 | 2,007 | C75 | C | 1297 | ic50 | = | 120 | nM | -6.920819 | BindingDB | IC50=120nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1 | 363.42 | 1.99337 | 112.26 | 4 | 24 | 3 | 6 | 0.719328 |
2uzd | 2.72 | 2,007 | C85 | A | 1297 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | N=C1NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1 | 349.393 | 1.73267 | 126.25 | 3 | 23 | 3 | 6 | 0.727501 |
2uzd | 2.72 | 2,007 | C85 | C | 1297 | ic50 | = | 180 | nM | -6.744727 | BindingDB | IC50=180nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | N=C1NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1 | 349.393 | 1.73267 | 126.25 | 3 | 23 | 3 | 6 | 0.727501 |
2uze | 2.4 | 2,007 | C95 | A | 1297 | ic50 | = | 47 | uM | -4.327902 | MOAD | ic50=47.0uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1 | 313.314 | 1.44877 | 106.22 | 3 | 22 | 2 | 6 | 0.834136 |
2uze | 2.4 | 2,007 | C95 | C | 1297 | ic50 | = | 47 | uM | -4.327902 | MOAD | ic50=47.0uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1 | 313.314 | 1.44877 | 106.22 | 3 | 22 | 2 | 6 | 0.834136 |
2uzl | 2.4 | 2,007 | C94 | C | 1297 | ic50 | = | 0.61 | uM | -6.21467 | MOAD | ic50=0.61uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1 | 417.39 | 2.75147 | 126.25 | 3 | 27 | 3 | 6 | 0.662231 |
2uzl | 2.4 | 2,007 | C94 | A | 1297 | ic50 | = | 0.61 | uM | -6.21467 | MOAD | ic50=0.61uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1 | 417.39 | 2.75147 | 126.25 | 3 | 27 | 3 | 6 | 0.662231 |
2uzn | 2.3 | 2,007 | C96 | A | 1299 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | C/C(=C1/SC(=N)NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 | 363.42 | 2.12277 | 126.25 | 3 | 24 | 3 | 6 | 0.720107 |
2uzo | 2.3 | 2,007 | C62 | A | 1297 | ic50 | = | 27 | uM | -4.568636 | MOAD | ic50=27.0uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1 | 350.377 | 1.9179 | 119.47 | 3 | 23 | 2 | 6 | 0.816195 |
2uzt | 2.1 | 2,007 | SS3 | A | 1351 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P00517,Q3SX13 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccccc4)c3)cc12 | 359.453 | 3.16532 | 78.44 | 6 | 27 | 2 | 3 | 0.554951 |
2uzu | 2.4 | 2,007 | L20 | E | 1351 | ic50 | = | 0.16 | nM | -9.79588 | MOAD | ic50=0.16nM | P00517,Q3SX13 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc12 | 398.49 | 3.64662 | 94.23 | 6 | 30 | 3 | 3 | 0.407468 |
2uzv | 2.5 | 2,007 | SS5 | A | 1351 | ic50 | > | 3 | uM | -5.522879 | MOAD | ic50>3.0uM | P00517,Q3SX13 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC5CCCCC5)c4)c3)cc12 | 471.625 | 5.12442 | 87.67 | 9 | 35 | 2 | 4 | 0.354455 |
2uzw | 2.2 | 2,007 | SS4 | E | 1351 | kd | = | 5 | nM | -8.30103 | MOAD | Kd=5.0nM | P00517,Q3SX13 | CAMP-DEPENDENT PROTEIN KINASE, ALPHA-CATALYTIC SUBUNIT,CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(Br)cc4)c3)cc12 | 438.349 | 3.92782 | 78.44 | 6 | 28 | 2 | 3 | 0.479027 |
2v00 | 1.55 | 2,007 | V15 | A | 1336 | kd | = | 0.22 | mM | -3.657577 | MOAD | Kd=0.22mM | P11838 | ENDOTHIAPEPSIN | Nc1nc(CCc2ccccc2)cc(=O)[nH]1 | 215.256 | 1.1373 | 71.77 | 3 | 16 | 2 | 3 | 0.805972 |
2v0z | 2.2 | 2,007 | C41 | C | 1328 | ic50 | = | 0.0006 | uM | -9.221849 | MOAD | ic50=0.0006uM | P00797 | RENIN | COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | 552.777 | 2.5767 | 147.75 | 19 | 39 | 4 | 6 | 0.193975 |
2v0z | 2.2 | 2,007 | C41 | O | 1327 | ic50 | = | 0.0006 | uM | -9.221849 | MOAD | ic50=0.0006uM | P00797 | RENIN | COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | 552.777 | 2.5767 | 147.75 | 19 | 39 | 4 | 6 | 0.193975 |
2v10 | 3.1 | 2,007 | C61 | C | 1341 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P00797 | RENIN | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C | 481.698 | 3.2292 | 104.66 | 18 | 34 | 3 | 5 | 0.279315 |
2v10 | 3.1 | 2,007 | C61 | O | 1341 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P00797 | RENIN | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C | 481.698 | 3.2292 | 104.66 | 18 | 34 | 3 | 5 | 0.279315 |
2v11 | 3.1 | 2,007 | C80 | C | 1341 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3nM | P00797 | RENIN | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 | 508.683 | 3.7865 | 108.2 | 14 | 37 | 3 | 5 | 0.227417 |
2v11 | 3.1 | 2,007 | C80 | O | 1341 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3nM | P00797 | RENIN | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 | 508.683 | 3.7865 | 108.2 | 14 | 37 | 3 | 5 | 0.227417 |
2v12 | 3.2 | 2,007 | C39 | O | 350 | ic50 | = | 0.9 | nM | -9.045757 | BindingDB | IC50=0.9nM | P00797 | RENIN | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C | 494.697 | 2.4079 | 124.53 | 18 | 35 | 4 | 5 | 0.233347 |
2v12 | 3.2 | 2,007 | C39 | C | 350 | ic50 | = | 0.9 | nM | -9.045757 | BindingDB | IC50=0.9nM | P00797 | RENIN | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C | 494.697 | 2.4079 | 124.53 | 18 | 35 | 4 | 5 | 0.233347 |
2v13 | 2.8 | 2,008 | C40 | A | 1341 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | P00797 | RENIN | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@@H](C)CNC(=O)c1ccccc1OCCCOC | 466.643 | 1.7718 | 124.53 | 17 | 33 | 4 | 5 | 0.260534 |
2v16 | 2.8 | 2,008 | C47 | O | 1327 | ic50 | = | 0.8 | nM | -9.09691 | BindingDB | IC50=0.8nM | P00797 | RENIN | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])CC(C)(C)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21 | 490.665 | 2.0852 | 123.58 | 12 | 35 | 3 | 5 | 0.305743 |
2v16 | 2.8 | 2,008 | C47 | C | 1327 | ic50 | = | 0.8 | nM | -9.09691 | BindingDB | IC50=0.8nM | P00797 | RENIN | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])CC(C)(C)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21 | 490.665 | 2.0852 | 123.58 | 12 | 35 | 3 | 5 | 0.305743 |
2v2c | 1.89 | 2,008 | PGA | A | 1254 | ki | = | 0.39 | mM | -3.408935 | MOAD | Ki=0.39mM | P04789 | TRIOSEPHOSPHATE ISOMERASE GLYCOSOMAL | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
2v2h | 1.18 | 2,008 | PGA | A | 1251 | ki | = | 0.17 | mM | -3.769551 | MOAD | Ki=0.17mM | P04789 | TRIOSEPHOSPHATE ISOMERASE GLYCOSOMAL | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
2v2h | 1.18 | 2,008 | PGA | B | 1251 | ki | = | 0.17 | mM | -3.769551 | MOAD | Ki=0.17mM | P04789 | TRIOSEPHOSPHATE ISOMERASE GLYCOSOMAL | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
2v2h | 1.18 | 2,008 | PGA | C | 1251 | ki | = | 0.17 | mM | -3.769551 | MOAD | Ki=0.17mM | P04789 | TRIOSEPHOSPHATE ISOMERASE GLYCOSOMAL | O=C([O-])COP(=O)([O-])[O-] | 153.006 | -3.4184 | 112.55 | 3 | 9 | 0 | 6 | 0.389879 |
2v2q | 2.3 | 2,007 | NVG | A | 1274 | ki | = | 71.2 | uM | -4.14752 | MOAD | Ki=71.2uM | O67060 | 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL KINASE | Nc1ccn([C@@H]2O[C@@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1 | 414.422 | -0.93 | 168.38 | 6 | 30 | 5 | 9 | 0.34457 |
2v2q | 2.3 | 2,007 | NVG | B | 1273 | ki | = | 71.2 | uM | -4.14752 | MOAD | Ki=71.2uM | O67060 | 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL KINASE | Nc1ccn([C@@H]2O[C@@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1 | 414.422 | -0.93 | 168.38 | 6 | 30 | 5 | 9 | 0.34457 |
2v2v | 2.4 | 2,007 | V12 | A | 1277 | ki | = | 85.8 | uM | -4.066513 | MOAD | Ki=85.8uM | O67060 | 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE | Nc1ccn([C@@H]2O[C@H](CNC(=O)Cc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1 | 400.395 | -1.3201 | 168.38 | 5 | 29 | 5 | 9 | 0.351228 |
2v2v | 2.4 | 2,007 | V12 | B | 1277 | ki | = | 85.8 | uM | -4.066513 | MOAD | Ki=85.8uM | O67060 | 4-DIPHOSPHOCYTIDYL-2C-METHYL-D-ERYTHRITOL KINASE | Nc1ccn([C@@H]2O[C@H](CNC(=O)Cc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1 | 400.395 | -1.3201 | 168.38 | 5 | 29 | 5 | 9 | 0.351228 |
2v2w | 1.6 | 2,007 | SER-LEU | F | 1-9 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | P04439 | HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, A-2 ALPHA CHAIN | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)[O-] | 981.115 | -6.4291 | 424.58 | 29 | 69 | 14 | 15 | 0.03551 |
2v2w | 1.6 | 2,007 | SER-LEU | C | 1-9 | kd | = | 2.2 | uM | -5.657577 | MOAD | Kd=2.2uM | P04439 | HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, A-2 ALPHA CHAIN | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)[O-] | 981.115 | -6.4291 | 424.58 | 29 | 69 | 14 | 15 | 0.03551 |
2v2x | 1.6 | 2,007 | SER-LEU | C | 1-9 | kd | = | 5.2 | uM | -5.283997 | MOAD | Kd=5.2uM | P04439 | HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, A-2 ALPHA CHAIN | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)[O-] | 965.116 | -6.1347 | 404.35 | 29 | 68 | 13 | 14 | 0.035568 |
2v2x | 1.6 | 2,007 | SER-LEU | F | 1-9 | kd | = | 5.2 | uM | -5.283997 | MOAD | Kd=5.2uM | P04439,P61769 | HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, A-2 ALPHA CHAIN,BETA-2 MICROGLOBULIN | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)[O-] | 965.116 | -6.1347 | 404.35 | 29 | 68 | 13 | 14 | 0.035568 |
2v3d | 1.96 | 2,007 | NBV | A | 1503 | ki | = | 116 | uM | -3.935542 | MOAD | Ki=116.0uM | P04062,P04062 | GLUCOSYLCERAMIDASE,GLUCOSYLCERAMIDASE | CCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 220.289 | -2.8714 | 85.36 | 4 | 15 | 5 | 4 | 0.352457 |
2v3d | 1.96 | 2,007 | NBV | B | 1504 | ki | = | 116 | uM | -3.935542 | MOAD | Ki=116.0uM | P04062,P04062 | GLUCOSYLCERAMIDASE,GLUCOSYLCERAMIDASE | CCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 220.289 | -2.8714 | 85.36 | 4 | 15 | 5 | 4 | 0.352457 |
2v3e | 2.0 | 2,007 | NND | A | 1502 | ki | = | 0.3 | uM | -6.522879 | MOAD | Ki=0.3uM | P04062,P04062 | GLUCOSYLCERAMIDASE,GLUCOSYLCERAMIDASE | CCCCCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 290.424 | -0.9209 | 85.36 | 9 | 20 | 5 | 4 | 0.355592 |
2v3e | 2.0 | 2,007 | NND | B | 1503 | ki | = | 0.3 | uM | -6.522879 | MOAD | Ki=0.3uM | P04062,P04062 | GLUCOSYLCERAMIDASE,GLUCOSYLCERAMIDASE | CCCCCCCCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 290.424 | -0.9209 | 85.36 | 9 | 20 | 5 | 4 | 0.355592 |
2v3u | 1.74 | 2,007 | DSN | A | 1262 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | Q63226 | GLUTAMATE RECEPTOR DELTA-2 SUBUNIT | [NH3+][C@H](CO)C(=O)[O-] | 105.093 | -3.6609 | 88 | 2 | 7 | 2 | 3 | 0.379101 |
2v4l | 2.5 | 2,008 | ABJ | A | 2093 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P48736 | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21 | 269.308 | 2.362 | 89.85 | 2 | 20 | 2 | 6 | 0.744992 |
2v4v | 1.5 | 2,009 | XYP | A | 3051 | kd | = | 0.000588 | M | -3.230449 | MOAD | Ka=1700.0M^-1 | Q0PRN1 | GH59 GALACTOSIDASE | O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O | 150.13 | -2.5823 | 90.15 | 0 | 10 | 4 | 5 | 0.30425 |
2v51 | 2.35 | 2,008 | LAB | D | 1374 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | ACTIN, ALPHA SKELETAL MUSCLE | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
2v51 | 2.35 | 2,008 | LAB | B | 1374 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | ACTIN, ALPHA SKELETAL MUSCLE | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
2v52 | 1.45 | 2,008 | LAB | B | 401 | ic50 | = | 8,470 | nM | -5.072117 | BindingDB | IC50=8470nM | P68135 | ACTIN, ALPHA SKELETAL MUSCLE | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 | 395.521 | 3.3034 | 84.86 | 1 | 27 | 2 | 6 | 0.523415 |
2v57 | 1.9 | 2,009 | PRL | A | 1188 | kd | = | 79 | nM | -7.102373 | MOAD | Kd=79.0nM | Q58L87,Q58L87 | TETR FAMILY TRANSCRIPTIONAL REPRESSOR LFRR,TETR FAMILY TRANSCRIPTIONAL REPRESSOR LFRR | Nc1ccc2cc3ccc(N)cc3nc2c1 | 209.252 | 2.5524 | 64.93 | 0 | 16 | 2 | 3 | 0.441447 |
2v57 | 1.9 | 2,009 | PRL | C | 1187 | kd | = | 79 | nM | -7.102373 | MOAD | Kd=79.0nM | Q58L87,Q58L87 | TETR FAMILY TRANSCRIPTIONAL REPRESSOR LFRR,TETR FAMILY TRANSCRIPTIONAL REPRESSOR LFRR | Nc1ccc2cc3ccc(N)cc3nc2c1 | 209.252 | 2.5524 | 64.93 | 0 | 16 | 2 | 3 | 0.441447 |
2v58 | 2.1 | 2,009 | LZJ | A | 1448 | kd | = | 0.82 | nM | -9.086186 | MOAD | Kd=0.82nM | P24182 | BIOTIN CARBOXYLASE | Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1 | 395.058 | 3.3812 | 90.71 | 1 | 20 | 2 | 5 | 0.659621 |
2v58 | 2.1 | 2,009 | LZJ | B | 1447 | kd | = | 0.82 | nM | -9.086186 | MOAD | Kd=0.82nM | P24182 | BIOTIN CARBOXYLASE | Nc1ncc2cc(-c3c(Br)cccc3Br)c(N)nc2n1 | 395.058 | 3.3812 | 90.71 | 1 | 20 | 2 | 5 | 0.659621 |
2v59 | 2.4 | 2,009 | LZK | B | 1446 | kd | = | 6.53 | nM | -8.185087 | MOAD | Kd=6.53nM | P24182 | BIOTIN CARBOXYLASE | COc1cccc(OC)c1-c1cc2cnc(N)nc2nc1N | 297.318 | 1.8734 | 109.17 | 3 | 22 | 2 | 7 | 0.759043 |
2v59 | 2.4 | 2,009 | LZK | A | 1446 | kd | = | 6.53 | nM | -8.185087 | MOAD | Kd=6.53nM | P24182 | BIOTIN CARBOXYLASE | COc1cccc(OC)c1-c1cc2cnc(N)nc2nc1N | 297.318 | 1.8734 | 109.17 | 3 | 22 | 2 | 7 | 0.759043 |
2v5a | 2.31 | 2,009 | LZL | A | 1447 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | P24182 | BIOTIN CARBOXYLASE | Nc1ncc2cc(-c3ccccc3)c(N3CC=CC3)nc2n1 | 289.342 | 2.6502 | 67.93 | 2 | 22 | 1 | 5 | 0.734527 |
2v5v | 1.88 | 2,007 | FMN | A | 170 | kd | = | 4.8 | nM | -8.318759 | MOAD | Kd=4.8nM | P0A3E0 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
2v5v | 1.88 | 2,007 | FMN | B | 170 | kd | = | 4.8 | nM | -8.318759 | MOAD | Kd=4.8nM | P0A3E0 | FLAVODOXIN | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
2v5x | 2.25 | 2,007 | V5X | B | 1380 | kd | = | 220 | nM | -6.657577 | MOAD | Kd=220.0nM | Q9BY41,Q9BY41 | HISTONE DEACETYLASE 8,HISTONE DEACETYLASE 8 | COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1 | 623.754 | 5.47532 | 148.34 | 15 | 46 | 6 | 5 | 0.051951 |
2v5x | 2.25 | 2,007 | V5X | A | 1380 | kd | = | 220 | nM | -6.657577 | MOAD | Kd=220.0nM | Q9BY41,Q9BY41 | HISTONE DEACETYLASE 8,HISTONE DEACETYLASE 8 | COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1 | 623.754 | 5.47532 | 148.34 | 15 | 46 | 6 | 5 | 0.051951 |
2v5z | 1.6 | 2,007 | SAG | A | 601 | ki | = | 0.45 | uM | -6.346787 | MOAD | Ki=0.45uM | P27338 | Amine oxidase [flavin-containing] B | C[C@H](/[NH+]=C/c1ccc(OCc2cccc(F)c2)cc1)C(N)=O | 301.341 | 0.778 | 66.29 | 6 | 22 | 2 | 2 | 0.774357 |
2v5z | 1.6 | 2,007 | SAG | B | 601 | ki | = | 0.45 | uM | -6.346787 | MOAD | Ki=0.45uM | P27338 | Amine oxidase [flavin-containing] B | C[C@H](/[NH+]=C/c1ccc(OCc2cccc(F)c2)cc1)C(N)=O | 301.341 | 0.778 | 66.29 | 6 | 22 | 2 | 2 | 0.774357 |
2v60 | 2.0 | 2,007 | C17 | A | 1503 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | P27338 | AMINE OXIDASE (FLAVIN-CONTAINING) B | O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 | 314.724 | 3.8379 | 56.51 | 4 | 22 | 0 | 4 | 0.542123 |
2v60 | 2.0 | 2,007 | C17 | B | 1498 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | P27338 | AMINE OXIDASE (FLAVIN-CONTAINING) B | O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 | 314.724 | 3.8379 | 56.51 | 4 | 22 | 0 | 4 | 0.542123 |
2v61 | 1.7 | 2,007 | C18 | B | 1498 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | P27338 | AMINE OXIDASE (FLAVIN-CONTAINING) B | C[NH2+]Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 | 330.791 | 2.7186 | 56.05 | 5 | 23 | 1 | 3 | 0.731783 |
2v61 | 1.7 | 2,007 | C18 | A | 1503 | ki | = | 0.1 | uM | -7 | MOAD | Ki=0.1uM | P27338 | AMINE OXIDASE (FLAVIN-CONTAINING) B | C[NH2+]Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 | 330.791 | 2.7186 | 56.05 | 5 | 23 | 1 | 3 | 0.731783 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.