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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2vtn | 2.2 | 2,008 | LZ7 | A | 1299 | ic50 | = | 0.85 | uM | -6.070581 | MOAD | ic50=0.85uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | CC(=O)Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1 | 262.244 | 1.7595 | 86.88 | 3 | 19 | 3 | 3 | 0.787236 |
2vto | 2.19 | 2,008 | LZ8 | A | 1299 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C(Nc1c[nH]nc1C(=O)Nc1ccc(F)cc1)c1ccccc1 | 324.315 | 3.0534 | 86.88 | 4 | 24 | 3 | 3 | 0.689133 |
2vtp | 2.15 | 2,008 | LZ9 | A | 1299 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F | 360.295 | 3.3316 | 86.88 | 4 | 26 | 3 | 3 | 0.666961 |
2vtq | 1.9 | 2,008 | LZA | A | 1299 | ic50 | = | 0.14 | uM | -6.853872 | MOAD | ic50=0.14uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C(NC1CC[NH2+]CC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F | 350.349 | 0.3958 | 103.49 | 4 | 25 | 4 | 3 | 0.641467 |
2vtr | 1.89 | 2,008 | LZB | A | 1299 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | CC(C)Nc1cc(Cl)nc2c(C#N)cnn12 | 235.678 | 2.07468 | 66.01 | 2 | 16 | 1 | 5 | 0.809693 |
2vts | 1.9 | 2,008 | LZC | A | 1299 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | CC(C)Nc1cc(N[C@H]2CC[C@H]([NH3+])CC2)nc2c(C#N)cnn12 | 314.417 | 1.38628 | 105.68 | 4 | 23 | 3 | 6 | 0.79047 |
2vtt | 1.68 | 2,008 | LZD | A | 1299 | ic50 | = | 0.044 | uM | -7.356547 | MOAD | ic50=0.044uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C(N[C@H]1CCC[NH2+]C1)c1n[nH]cc1NC(=O)c1c(F)cccc1F | 350.349 | 0.3958 | 103.49 | 4 | 25 | 4 | 3 | 0.641467 |
2vtz | 2.3 | 2,008 | COA | D | 1393 | kd | = | 307 | uM | -3.512862 | MOAD | Kd=307.0uM | P07097,P07097,P07097,P07097 | ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE | CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
2vtz | 2.3 | 2,008 | COA | C | 1393 | kd | = | 307 | uM | -3.512862 | MOAD | Kd=307.0uM | P07097,P07097,P07097,P07097 | ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE | CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
2vtz | 2.3 | 2,008 | COA | A | 1393 | kd | = | 307 | uM | -3.512862 | MOAD | Kd=307.0uM | P07097,P07097,P07097,P07097 | ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE | CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
2vtz | 2.3 | 2,008 | COA | B | 1393 | kd | = | 307 | uM | -3.512862 | MOAD | Kd=307.0uM | P07097,P07097,P07097,P07097 | ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE,ACETYL-COA ACETYLTRANSFERASE | CC(C)(CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCS | 763.509 | -4.1933 | 357.88 | 18 | 48 | 6 | 22 | 0.061896 |
2vu3 | 1.85 | 2,008 | LZE | A | 1299 | ic50 | = | 0.047 | uM | -7.327902 | MOAD | ic50=0.047uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C(NC1CC[NH2+]CC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl | 383.259 | 1.4244 | 103.49 | 4 | 25 | 4 | 3 | 0.642162 |
2vuk | 1.5 | 2,008 | P83 | B | 1291 | kd | = | 125 | uM | -3.90309 | MOAD | Kd=125.0uM | P04637 | CELLULAR TUMOR ANTIGEN P53 | CCn1c2ccccc2c2cc(C[NH2+]C)ccc21 | 239.342 | 2.5076 | 21.54 | 3 | 18 | 1 | 1 | 0.725121 |
2vur | 2.2 | 2,009 | YX1 | A | 1626 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | Q0TR53,Q0TR53 | O-GLCNACASE NAGJ,O-GLCNACASE NAGJ | CN(NO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 267.238 | -3.6785 | 154.75 | 3 | 18 | 7 | 8 | 0.257853 |
2vur | 2.2 | 2,009 | YX1 | B | 1626 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | Q0TR53,Q0TR53 | O-GLCNACASE NAGJ,O-GLCNACASE NAGJ | CN(NO)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 267.238 | -3.6785 | 154.75 | 3 | 18 | 7 | 8 | 0.257853 |
2vv9 | 1.9 | 2,008 | IM9 | A | 1300 | ic50 | = | 0.017 | uM | -7.769551 | MOAD | ic50=0.017uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C | 435.532 | 2.61392 | 99.41 | 6 | 32 | 2 | 8 | 0.613944 |
2vvb | 1.66 | 2,009 | BCT | X | 1263 | ki | = | 85,000,000 | nM | -1.070581 | BindingDB | Ki=85000000nM | P00918 | CARBONIC ANHYDRASE 2 | O=C([O-])[O-] | 60.008 | -2.447 | 63.19 | 0 | 4 | 0 | 3 | 0.311555 |
2vvc | 1.95 | 2,009 | LZF | A | 1244 | ki | = | 3 | nM | -8.522879 | BindingDB | Ki=3nM | P00742,P00742,P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN,ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | CO[C@H]1C[N@@H+](CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1 | 505.979 | 1.3421 | 93.87 | 7 | 34 | 3 | 6 | 0.451612 |
2vvc | 1.95 | 2,009 | LZF | B | 1244 | ki | = | 3 | nM | -8.522879 | BindingDB | Ki=3nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | CO[C@H]1C[N@@H+](CC(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1 | 505.979 | 1.3421 | 93.87 | 7 | 34 | 3 | 6 | 0.451612 |
2vvo | 1.85 | 2,008 | A6P | E | 200 | ic50 | = | 6.3 | mM | -2.200659 | MOAD | ic50=6.3mM | P9WKD7 | RIBOSE-5-PHOSPHATE ISOMERASE B | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
2vvo | 1.85 | 2,008 | A6P | D | 200 | ic50 | = | 6.3 | mM | -2.200659 | MOAD | ic50=6.3mM | P9WKD7,P9WKD7 | RIBOSE-5-PHOSPHATE ISOMERASE B,RIBOSE-5-PHOSPHATE ISOMERASE B | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
2vvo | 1.85 | 2,008 | A6P | C | 200 | ic50 | = | 6.3 | mM | -2.200659 | MOAD | ic50=6.3mM | P9WKD7,P9WKD7 | RIBOSE-5-PHOSPHATE ISOMERASE B,RIBOSE-5-PHOSPHATE ISOMERASE B | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
2vvo | 1.85 | 2,008 | A6P | A | 200 | ic50 | = | 6.3 | mM | -2.200659 | MOAD | ic50=6.3mM | P9WKD7,P9WKD7 | RIBOSE-5-PHOSPHATE ISOMERASE B,RIBOSE-5-PHOSPHATE ISOMERASE B | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
2vvo | 1.85 | 2,008 | A6P | B | 200 | ic50 | = | 6.3 | mM | -2.200659 | MOAD | ic50=6.3mM | P9WKD7,P9WKD7 | RIBOSE-5-PHOSPHATE ISOMERASE B,RIBOSE-5-PHOSPHATE ISOMERASE B | O=P([O-])([O-])OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
2vvs | 2.24 | 2,008 | OAN | A | 900 | ki | = | 46 | nM | -7.337242 | MOAD | Ki=46.0nM | Q89ZI2 | O-GLCNACASE BT_4395 | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 353.331 | -0.8338 | 149.71 | 4 | 25 | 5 | 8 | 0.349983 |
2vvt | 1.65 | 2,008 | I24 | A | 1269 | ic50 | = | 5.8 | uM | -5.236572 | MOAD | ic50=5.8uM | Q836J0 | GLUTAMATE RACEMASE | CCCCOc1nc(NCC[NH+]2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1 | 447.51 | 1.6587 | 78.53 | 10 | 32 | 2 | 7 | 0.460557 |
2vvt | 1.65 | 2,008 | I24 | B | 1269 | ic50 | = | 5.8 | uM | -5.236572 | MOAD | ic50=5.8uM | Q836J0 | GLUTAMATE RACEMASE | CCCCOc1nc(NCC[NH+]2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1 | 447.51 | 1.6587 | 78.53 | 10 | 32 | 2 | 7 | 0.460557 |
2vvu | 2.3 | 2,009 | H22 | A | 1244 | ki | = | 8 | nM | -8.09691 | BindingDB | Ki=8nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | O=C(C[N@@H+]1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F | 475.953 | 1.7172 | 84.64 | 6 | 32 | 3 | 5 | 0.507294 |
2vvv | 1.73 | 2,009 | H21 | A | 1245 | ki | = | 6 | nM | -8.221849 | BindingDB | Ki=6nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F | 472.889 | 3.174 | 110.91 | 6 | 32 | 2 | 8 | 0.447508 |
2vvz | 2.5 | 2,008 | DAN | A | 1792 | ki | = | 1,600 | nM | -5.79588 | BindingDB | IC50=4800nM,Ki=1.6e+3nM | P62575 | SIALIDASE A | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
2vvz | 2.5 | 2,008 | DAN | B | 1792 | ki | = | 1,600 | nM | -5.79588 | BindingDB | IC50=4800nM,Ki=1.6e+3nM | P62575 | SIALIDASE A | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
2vw1 | 2.39 | 2,008 | DAN | A | 1000 | ki | = | 0.3 | mM | -3.522879 | MOAD | Ki=0.3mM | Q54727 | SIALIDASE B | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
2vw5 | 1.9 | 2,008 | BC6 | C | 500 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | P02829,P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82,ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O | 502.652 | 4.6978 | 131.11 | 2 | 36 | 4 | 6 | 0.433751 |
2vw5 | 1.9 | 2,008 | BC6 | D | 500 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | P02829,P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82,ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O | 502.652 | 4.6978 | 131.11 | 2 | 36 | 4 | 6 | 0.433751 |
2vw5 | 1.9 | 2,008 | BC6 | A | 500 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | P02829,P02829,P02829,P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82,ATP-DEPENDENT MOLECULAR CHAPERONE HSP82,ATP-DEPENDENT MOLECULAR CHAPERONE HSP82,ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O | 502.652 | 4.6978 | 131.11 | 2 | 36 | 4 | 6 | 0.433751 |
2vw5 | 1.9 | 2,008 | BC6 | B | 500 | kd | = | 3 | nM | -8.522879 | MOAD | Kd=3.0nM | P02829,P02829,P02829,P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82,ATP-DEPENDENT MOLECULAR CHAPERONE HSP82,ATP-DEPENDENT MOLECULAR CHAPERONE HSP82,ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O | 502.652 | 4.6978 | 131.11 | 2 | 36 | 4 | 6 | 0.433751 |
2vwc | 2.4 | 2,008 | BC2 | A | 1215 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | CO[C@H]1[C@@H](OC)C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@@H]1C)C2=O | 558.672 | 3.3344 | 143.25 | 4 | 40 | 2 | 8 | 0.395102 |
2vwl | 1.8 | 2,009 | LZH | A | 1246 | ki | = | 95 | nM | -7.022276 | BindingDB | Ki=95nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | O=C(C[N@H+]1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1CO)Nc1ccc(-n2ccccc2=O)cc1F | 505.979 | 1.0781 | 104.87 | 7 | 34 | 4 | 6 | 0.385479 |
2vwm | 1.96 | 2,009 | LZI | A | 1244 | ki | = | 93 | nM | -7.031517 | BindingDB | Ki=93nM | P00742,P00742,P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN,ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | O=C(C[N@H+]1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F | 573.07 | 1.612 | 113.74 | 9 | 39 | 4 | 6 | 0.311947 |
2vwm | 1.96 | 2,009 | LZI | B | 1244 | ki | = | 93 | nM | -7.031517 | BindingDB | Ki=93nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | O=C(C[N@H+]1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F | 573.07 | 1.612 | 113.74 | 9 | 39 | 4 | 6 | 0.311947 |
2vwn | 1.61 | 2,009 | H25 | A | 1245 | ki | = | 10 | nM | -8 | BindingDB | Ki=10nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | O=C(C[N@H+]1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](O)C1)Nc1ccc(-n2ccccc2=O)cc1F | 491.952 | 0.688 | 104.87 | 6 | 33 | 4 | 6 | 0.406983 |
2vwo | 1.6 | 2,009 | LZG | A | 1245 | ki | = | 31 | nM | -7.508638 | BindingDB | Ki=31nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | O=C(C[N@H+]1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F | 493.943 | 1.6652 | 84.64 | 6 | 33 | 3 | 5 | 0.488193 |
2vwu | 2.0 | 2,008 | 7X1 | A | 1888 | ic50 | = | 0.35 | uM | -6.455932 | MOAD | ic50=0.35uM | P54760 | EPHRIN TYPE-B RECEPTOR 4 | COc1cc2c(Nc3c(Cl)ccc4c3OCO4)ncnc2cc1OCCC[NH+]1CCCCC1 | 471.965 | 3.6018 | 79.17 | 8 | 33 | 2 | 7 | 0.485765 |
2vwv | 1.9 | 2,008 | 7X3 | A | 1888 | ic50 | = | 16 | uM | -4.79588 | MOAD | ic50=16.0uM | P54760 | EPHRIN TYPE-B RECEPTOR 4 | COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl | 417.853 | 4.0466 | 99.65 | 8 | 29 | 2 | 9 | 0.561732 |
2vww | 1.9 | 2,008 | 7X2 | A | 1888 | ic50 | = | 0.24 | uM | -6.619789 | MOAD | ic50=0.24uM | P54760 | EPHRIN TYPE-B RECEPTOR 4 | COc1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(OC)c1OC | 430.848 | 4.3717 | 95.99 | 7 | 30 | 2 | 9 | 0.565794 |
2vwx | 1.65 | 2,008 | 7X4 | A | 1889 | ic50 | = | 0.04 | uM | -7.39794 | MOAD | ic50=0.04uM | P54760 | EPHRIN TYPE-B RECEPTOR 4 | NS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1 | 419.85 | 2.9933 | 128.46 | 5 | 28 | 3 | 8 | 0.575239 |
2vwy | 1.65 | 2,008 | 7X5 | A | 1889 | ic50 | = | 0.09 | uM | -7.045757 | MOAD | ic50=0.09uM | P54760 | EPHRIN TYPE-B RECEPTOR 4 | CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1 | 418.862 | 3.7494 | 102.44 | 5 | 28 | 2 | 8 | 0.645397 |
2vwz | 1.65 | 2,008 | 7X6 | A | 1889 | ic50 | = | 0.794 | uM | -6.100179 | MOAD | ic50=0.794uM | P54760 | EPHRIN TYPE-B RECEPTOR 4 | CS(=O)(=O)Nc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1 | 433.877 | 3.7174 | 114.47 | 6 | 29 | 3 | 8 | 0.5385 |
2vx0 | 2.1 | 2,008 | 7X7 | A | 1889 | ic50 | = | 0.58 | uM | -6.236572 | MOAD | ic50=0.58uM | P54760 | EPHRIN TYPE-B RECEPTOR 4 | Clc1ccc2c(c1Nc1ccnc(Nc3cccc(N4CCOCC4)c3)n1)OCO2 | 425.876 | 4.1825 | 80.77 | 5 | 30 | 2 | 8 | 0.629676 |
2vx1 | 1.65 | 2,008 | 7X8 | A | 1889 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | P54760 | EPHRIN TYPE-B RECEPTOR 4 | NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1 | 383.795 | 3.4448 | 111.39 | 5 | 27 | 3 | 7 | 0.618245 |
2vyt | 1.9 | 2,008 | MLZ | B | 1244 | kd | = | 1.84 | mM | -2.735182 | MOAD | Kd=1.84mM | Q9UQR0 | SEX COMB ON MIDLEG-LIKE PROTEIN 2 | C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-] | 161.225 | -3.2897 | 84.38 | 6 | 11 | 2 | 2 | 0.4001 |
2vyt | 1.9 | 2,008 | MLZ | A | 1244 | kd | = | 1.84 | mM | -2.735182 | MOAD | Kd=1.84mM | Q9UQR0 | SEX COMB ON MIDLEG-LIKE PROTEIN 2 | C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-] | 161.225 | -3.2897 | 84.38 | 6 | 11 | 2 | 2 | 0.4001 |
2vz0 | 1.9 | 2,009 | D64 | D | 500 | ki | = | 9.8 | nM | -8.008774 | MOAD | Ki=9.8nM | O76290,O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Cc1ccc(-c2ccc3nc(N)nc(N)c3c2)cc1 | 250.305 | 2.76962 | 77.82 | 1 | 19 | 2 | 4 | 0.695758 |
2vz0 | 1.9 | 2,009 | D64 | A | 500 | ki | = | 9.8 | nM | -8.008774 | MOAD | Ki=9.8nM | O76290,O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Cc1ccc(-c2ccc3nc(N)nc(N)c3c2)cc1 | 250.305 | 2.76962 | 77.82 | 1 | 19 | 2 | 4 | 0.695758 |
2vz0 | 1.9 | 2,009 | D64 | B | 500 | ki | = | 9.8 | nM | -8.008774 | MOAD | Ki=9.8nM | O76290,O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Cc1ccc(-c2ccc3nc(N)nc(N)c3c2)cc1 | 250.305 | 2.76962 | 77.82 | 1 | 19 | 2 | 4 | 0.695758 |
2vz0 | 1.9 | 2,009 | D64 | C | 500 | ki | = | 9.8 | nM | -8.008774 | MOAD | Ki=9.8nM | O76290,O76290,O76290 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Cc1ccc(-c2ccc3nc(N)nc(N)c3c2)cc1 | 250.305 | 2.76962 | 77.82 | 1 | 19 | 2 | 4 | 0.695758 |
2vzm | 1.85 | 2,008 | NRB | A | 1408 | kd | = | 171.9 | uM | -3.764724 | MOAD | Kd=171.9uM | O87605 | CYTOCHROME P450 MONOOXYGENASE | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C | 510.692 | 1.9809 | 103.57 | 4 | 36 | 2 | 7 | 0.440323 |
2vzm | 1.85 | 2,008 | NRB | B | 1408 | kd | = | 171.9 | uM | -3.764724 | MOAD | Kd=171.9uM | O87605 | CYTOCHROME P450 MONOOXYGENASE | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C | 510.692 | 1.9809 | 103.57 | 4 | 36 | 2 | 7 | 0.440323 |
2vzr | 1.95 | 2,009 | GCU | A | 1129 | kd | = | 0.000053 | M | -4.278754 | MOAD | Ka=19000.0M^-1 | Q56F26 | EXO-BETA-D-GLUCOSAMINIDASE | O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 193.131 | -4.4638 | 130.28 | 1 | 13 | 4 | 7 | 0.330042 |
2vzr | 1.95 | 2,009 | GCU | B | 1129 | kd | = | 0.000053 | M | -4.278754 | MOAD | Ka=19000.0M^-1 | Q56F26 | EXO-BETA-D-GLUCOSAMINIDASE | O=C([O-])[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 193.131 | -4.4638 | 130.28 | 1 | 13 | 4 | 7 | 0.330042 |
2w05 | 1.9 | 2,008 | FRT | A | 1299 | ic50 | = | 0.001 | uM | -9 | MOAD | ic50=0.001uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1 | 430.534 | 2.89772 | 111.03 | 9 | 30 | 2 | 8 | 0.502178 |
2w08 | 1.7 | 2,009 | TPO | B | 500 | kd | = | 380 | uM | -3.420216 | MOAD | Kd=380.0uM | P02743 | SERUM AMYLOID P-COMPONENT | C[C@@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-] | 197.083 | -4.4194 | 140.19 | 4 | 12 | 1 | 6 | 0.450652 |
2w08 | 1.7 | 2,009 | TPO | C | 500 | kd | = | 380 | uM | -3.420216 | MOAD | Kd=380.0uM | P02743 | SERUM AMYLOID P-COMPONENT | C[C@@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-] | 197.083 | -4.4194 | 140.19 | 4 | 12 | 1 | 6 | 0.450652 |
2w08 | 1.7 | 2,009 | TPO | D | 500 | kd | = | 380 | uM | -3.420216 | MOAD | Kd=380.0uM | P02743 | SERUM AMYLOID P-COMPONENT | C[C@@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-] | 197.083 | -4.4194 | 140.19 | 4 | 12 | 1 | 6 | 0.450652 |
2w08 | 1.7 | 2,009 | TPO | E | 500 | kd | = | 380 | uM | -3.420216 | MOAD | Kd=380.0uM | P02743 | SERUM AMYLOID P-COMPONENT | C[C@@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-] | 197.083 | -4.4194 | 140.19 | 4 | 12 | 1 | 6 | 0.450652 |
2w08 | 1.7 | 2,009 | TPO | A | 500 | kd | = | 380 | uM | -3.420216 | MOAD | Kd=380.0uM | P02743 | SERUM AMYLOID P-COMPONENT | C[C@@H](OP(=O)([O-])[O-])[C@H]([NH3+])C(=O)[O-] | 197.083 | -4.4194 | 140.19 | 4 | 12 | 1 | 6 | 0.450652 |
2w0d | 2.0 | 2,009 | CGS | A | 1273 | ic50 | ~ | 2 | nM | -8.69897 | MOAD | ic50~2.0nM | P39900,P39900 | MACROPHAGE METALLOELASTASE,MACROPHAGE METALLOELASTASE | COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1 | 393.465 | 1.8111 | 108.83 | 8 | 27 | 2 | 6 | 0.522972 |
2w0d | 2.0 | 2,009 | CGS | B | 1269 | ic50 | ~ | 2 | nM | -8.69897 | MOAD | ic50~2.0nM | P39900 | MACROPHAGE METALLOELASTASE | COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1 | 393.465 | 1.8111 | 108.83 | 8 | 27 | 2 | 6 | 0.522972 |
2w0d | 2.0 | 2,009 | CGS | C | 1273 | ic50 | ~ | 2 | nM | -8.69897 | MOAD | ic50~2.0nM | P39900,P39900 | MACROPHAGE METALLOELASTASE,MACROPHAGE METALLOELASTASE | COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1 | 393.465 | 1.8111 | 108.83 | 8 | 27 | 2 | 6 | 0.522972 |
2w0d | 2.0 | 2,009 | CGS | D | 1273 | ic50 | ~ | 2 | nM | -8.69897 | MOAD | ic50~2.0nM | P39900,P39900 | MACROPHAGE METALLOELASTASE,MACROPHAGE METALLOELASTASE | COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1 | 393.465 | 1.8111 | 108.83 | 8 | 27 | 2 | 6 | 0.522972 |
2w0j | 2.05 | 2,009 | ZAT | A | 1511 | ic50 | = | 240 | nM | -6.619789 | MOAD | ic50=240.0nM | O96017 | SERINE/THREONINE-PROTEIN KINASE CHK2 | C/C(=N\NC(N)=[NH2+])c1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(N)=[NH2+])cc2)cc1 | 410.486 | -1.8946 | 193.13 | 6 | 30 | 8 | 3 | 0.156307 |
2w0x | 2.12 | 2,009 | PD2 | A | 1351 | ic50 | = | 625 | uM | -3.20412 | MOAD | ic50=625.0uM | Q9NWT6 | HYPOXIA-INDUCIBLE FACTOR 1 ALPHA INHIBITOR | O=C([O-])c1ccnc(C(=O)[O-])c1 | 165.104 | -2.1914 | 93.15 | 2 | 12 | 0 | 5 | 0.495721 |
2w14 | 1.08 | 2,009 | WR2 | A | 1204 | ic50 | = | 22.2 | uM | -4.653647 | MOAD | ic50=22.2uM | P83512 | ZINC METALLOPROTEINASE BAP1 | CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CNC(=O)c1nccs1)C(=O)NO)C(C)(C)C | 455.581 | 0.9337 | 149.52 | 10 | 31 | 5 | 7 | 0.26169 |
2w17 | 2.15 | 2,008 | I19 | A | 1300 | ic50 | = | 0.002 | uM | -8.69897 | MOAD | ic50=0.002uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H]([NH+](C)C)C4)cc3)ncc2F)n1C(C)C | 452.558 | 2.47112 | 80.38 | 6 | 33 | 2 | 6 | 0.600738 |
2w1d | 2.97 | 2,009 | L0D | A | 1391 | ic50 | = | 910 | nM | -6.040959 | BindingDB | IC50=910nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 | c1ccc2[nH]c(-c3cc[nH]n3)nc2c1 | 184.202 | 1.953 | 57.36 | 1 | 14 | 2 | 2 | 0.606905 |
2w1f | 2.85 | 2,009 | L0F | A | 1390 | ic50 | = | 5.9 | nM | -8.229148 | BindingDB | IC50=5.9nM | O14965 | SERINE/THREONINE-PROTEIN KINASE 6 | O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1 | 303.325 | 3.2053 | 86.46 | 3 | 23 | 3 | 3 | 0.542926 |
2w1h | 2.15 | 2,009 | L0F | A | 1299 | ic50 | = | 0.052 | uM | -7.283997 | MOAD | ic50=0.052uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1 | 303.325 | 3.2053 | 86.46 | 3 | 23 | 3 | 3 | 0.542926 |
2w26 | 2.08 | 2,008 | RIV | A | 1001 | ki | = | 0.4 | nM | -9.39794 | MOAD | Ki=0.4nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,ACTIVATED FACTOR XA HEAVY CHAIN | O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 | 435.889 | 2.5199 | 88.18 | 5 | 29 | 1 | 6 | 0.779214 |
2w2i | 2.1 | 2,009 | PD2 | A | 602 | ki | = | 914,000 | nM | -3.039054 | BindingDB | IC50=1400nM,Ki=914000nM | B2RXH2 | 2-OXOGLUTARATE OXYGENASE | O=C([O-])c1ccnc(C(=O)[O-])c1 | 165.104 | -2.1914 | 93.15 | 2 | 12 | 0 | 5 | 0.495721 |
2w2i | 2.1 | 2,009 | PD2 | B | 402 | ki | = | 914,000 | nM | -3.039054 | BindingDB | IC50=1400nM,Ki=914000nM | B2RXH2 | 2-OXOGLUTARATE OXYGENASE | O=C([O-])c1ccnc(C(=O)[O-])c1 | 165.104 | -2.1914 | 93.15 | 2 | 12 | 0 | 5 | 0.495721 |
2w2i | 2.1 | 2,009 | PD2 | C | 502 | ki | = | 914,000 | nM | -3.039054 | BindingDB | IC50=1400nM,Ki=914000nM | B2RXH2 | 2-OXOGLUTARATE OXYGENASE | O=C([O-])c1ccnc(C(=O)[O-])c1 | 165.104 | -2.1914 | 93.15 | 2 | 12 | 0 | 5 | 0.495721 |
2w3a | 1.5 | 2,009 | TOP | B | 1189 | ki | = | 19,070 | nM | -4.719649 | BindingDB | IC50=680000nM,Ki=19070nM | P00374 | DIHYDROFOLATE REDUCTASE | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
2w3a | 1.5 | 2,009 | TOP | A | 1190 | ki | = | 19,070 | nM | -4.719649 | BindingDB | IC50=680000nM,Ki=19070nM | P00374 | DIHYDROFOLATE REDUCTASE | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
2w3b | 1.27 | 2,009 | VG9 | B | 301 | ic50 | = | 0.84 | nM | -9.075721 | BindingDB | IC50=0.84nM | P00374 | DIHYDROFOLATE REDUCTASE | CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1 | 368.441 | 2.90712 | 121.2 | 7 | 27 | 3 | 8 | 0.581872 |
2w3b | 1.27 | 2,009 | VG9 | A | 301 | ic50 | = | 0.84 | nM | -9.075721 | BindingDB | IC50=0.84nM | P00374 | DIHYDROFOLATE REDUCTASE | CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1 | 368.441 | 2.90712 | 121.2 | 7 | 27 | 3 | 8 | 0.581872 |
2w3i | 1.9 | 2,009 | L1C | A | 1246 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | P00742,P00742 | COAGULATION FACTOR X, HEAVY CHAIN,COAGULATION FACTOR X, LIGHT CHAIN | O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1 | 565.964 | 4.2968 | 116.56 | 5 | 40 | 3 | 6 | 0.33364 |
2w3k | 2.05 | 2,009 | L1D | A | 1245 | ic50 | = | 0.08 | nM | -10.09691 | MOAD | ic50=0.08nM | P00742,P00742 | COAGULATION FACTOR X, HEAVY CHAIN,COAGULATION FACTOR X, LIGHT CHAIN | O=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1C[C@](O)(c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1 | 546.986 | 4.7627 | 103.67 | 5 | 39 | 3 | 5 | 0.335545 |
2w3l | 2.1 | 2,008 | DRO | A | 1166 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P10415 | APOPTOSIS REGULATOR BCL-2 | Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1C[NH3+] | 577.108 | 5.62162 | 86.08 | 6 | 42 | 1 | 4 | 0.284522 |
2w3l | 2.1 | 2,008 | DRO | B | 1164 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P10415,P10415 | APOPTOSIS REGULATOR BCL-2,APOPTOSIS REGULATOR BCL-2 | Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1C[NH3+] | 577.108 | 5.62162 | 86.08 | 6 | 42 | 1 | 4 | 0.284522 |
2w3v | 1.89 | 2,009 | TOP | A | 1169 | ic50 | = | 190 | nM | -6.721246 | BindingDB | IC50=190nM | O30463 | DIHYDROFOLATE REDUCTASE | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 290.323 | 1.2576 | 105.51 | 5 | 21 | 2 | 7 | 0.853356 |
2w4i | 1.87 | 2,008 | VGA | B | 1256 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | Q9ZLT0,Q9ZLT0 | GLUTAMATE RACEMASE,GLUTAMATE RACEMASE | OC1CN(C2=[NH+]c3ccccc3C(c3ccccc3)=[NH+][C@@H]2c2cccs2)C1 | 375.497 | 0.2081 | 51.41 | 2 | 27 | 3 | 3 | 0.599815 |
2w4i | 1.87 | 2,008 | VGA | E | 1256 | ic50 | = | 0.5 | uM | -6.30103 | MOAD | ic50=0.5uM | Q9ZLT0,Q9ZLT0 | GLUTAMATE RACEMASE,GLUTAMATE RACEMASE | OC1CN(C2=[NH+]c3ccccc3C(c3ccccc3)=[NH+][C@@H]2c2cccs2)C1 | 375.497 | 0.2081 | 51.41 | 2 | 27 | 3 | 3 | 0.599815 |
2w4x | 2.42 | 2,009 | STZ | A | 1591 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | Q89ZI2 | O-GLCNACASE BT_4395 | CN(N=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 265.222 | -2.8909 | 151.92 | 3 | 18 | 5 | 8 | 0.271042 |
2w5g | 1.7 | 2,009 | ATP | A | 1125 | ki | = | 0.86 | uM | -6.065502 | MOAD | Ki=0.86uM | P61823 | RIBONUCLEASE PANCREATIC | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
2w5g | 1.7 | 2,009 | ATP | B | 1125 | ki | = | 0.86 | uM | -6.065502 | MOAD | Ki=0.86uM | P61823 | RIBONUCLEASE PANCREATIC | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
2w5i | 2.4 | 2,009 | ATP | B | 1125 | ki | = | 0.86 | uM | -6.065502 | MOAD | Ki=0.86uM | P61823 | RIBONUCLEASE PANCREATIC | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
2w5i | 2.4 | 2,009 | ATP | A | 1125 | ki | = | 0.86 | uM | -6.065502 | MOAD | Ki=0.86uM | P61823 | RIBONUCLEASE PANCREATIC | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
2w5y | 2.0 | 2,009 | SAH | A | 4971 | ic50 | = | 2,300 | nM | -5.638272 | BindingDB | IC50=2300nM | Q03164 | HISTONE-LYSINE N-METHYLTRANSFERASE HRX | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
2w5z | 2.2 | 2,009 | SAH | A | 4971 | ic50 | = | 2,300 | nM | -5.638272 | BindingDB | IC50=2300nM | Q03164,P68433 | HISTONE-LYSINE N-METHYLTRANSFERASE HRX,HISTONE PEPTIDE | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
2w66 | 2.27 | 2,009 | HQ6 | A | 1716 | ki | = | 89 | uM | -4.05061 | MOAD | Ki=89.0uM | Q89ZI2 | O-GLCNACASE BT_4395 | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)[NH2+]C[C@H]1O | 235.26 | -4.4883 | 126.63 | 2 | 16 | 6 | 5 | 0.287557 |
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