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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6qmr | 2.0 | 2,019 | J6T | D | 301 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P00746 | Complement factor D | [NH3+][C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)[O-])c2)c1 | 377.44 | 1.5003 | 97.23 | 8 | 28 | 2 | 4 | 0.62162 |
6qmr | 2.0 | 2,019 | J6T | E | 301 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P00746 | Complement factor D | [NH3+][C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)[O-])c2)c1 | 377.44 | 1.5003 | 97.23 | 8 | 28 | 2 | 4 | 0.62162 |
6qmr | 2.0 | 2,019 | J6T | F | 301 | ic50 | = | 0.012 | uM | -7.920819 | MOAD | ic50=0.012uM | P00746 | Complement factor D | [NH3+][C@H](CO)c1cccc(-c2cccc(COc3ccccc3CC(=O)[O-])c2)c1 | 377.44 | 1.5003 | 97.23 | 8 | 28 | 2 | 4 | 0.62162 |
6qmt | 1.8 | 2,019 | J7B | A | 301 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | P00746 | Complement factor D | [NH3+]Cc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)[O-])c2)c1 | 360.413 | 1.6402 | 96.87 | 6 | 27 | 2 | 3 | 0.699218 |
6qmt | 1.8 | 2,019 | J7B | B | 301 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | P00746 | Complement factor D | [NH3+]Cc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)[O-])c2)c1 | 360.413 | 1.6402 | 96.87 | 6 | 27 | 2 | 3 | 0.699218 |
6qn0 | 1.89 | 2,020 | J8Q | A | 302 | kd | = | 0.003 | nM | -11.522879 | BindingDB | Kd=0.003000nM | O43570 | Carbonic anhydrase 12 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1 | 426.991 | 3.8521 | 89.26 | 9 | 27 | 2 | 4 | 0.470358 |
6qn0 | 1.89 | 2,020 | J8Q | B | 302 | kd | = | 0.003 | nM | -11.522879 | BindingDB | Kd=0.003000nM | O43570 | Carbonic anhydrase 12 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1 | 426.991 | 3.8521 | 89.26 | 9 | 27 | 2 | 4 | 0.470358 |
6qn0 | 1.89 | 2,020 | J8Q | C | 302 | kd | = | 0.003 | nM | -11.522879 | BindingDB | Kd=0.003000nM | O43570,O43570 | Carbonic anhydrase 12,Carbonic anhydrase 12 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1 | 426.991 | 3.8521 | 89.26 | 9 | 27 | 2 | 4 | 0.470358 |
6qn0 | 1.89 | 2,020 | J8Q | D | 302 | kd | = | 0.003 | nM | -11.522879 | BindingDB | Kd=0.003000nM | O43570 | Carbonic anhydrase 12 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1 | 426.991 | 3.8521 | 89.26 | 9 | 27 | 2 | 4 | 0.470358 |
6qn2 | 1.95 | 2,020 | J92 | A | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1 | 448.994 | 3.0952 | 115.56 | 8 | 28 | 2 | 6 | 0.46596 |
6qn2 | 1.95 | 2,020 | J92 | B | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1 | 448.994 | 3.0952 | 115.56 | 8 | 28 | 2 | 6 | 0.46596 |
6qn2 | 1.95 | 2,020 | J92 | C | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1 | 448.994 | 3.0952 | 115.56 | 8 | 28 | 2 | 6 | 0.46596 |
6qn2 | 1.95 | 2,020 | J92 | D | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9,Carbonic anhydrase 9 | COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1 | 448.994 | 3.0952 | 115.56 | 8 | 28 | 2 | 6 | 0.46596 |
6qn5 | 1.96 | 2,020 | J8N | A | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6qn5 | 1.96 | 2,020 | J8N | B | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6qn5 | 1.96 | 2,020 | J8N | C | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790 | Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6qn5 | 1.96 | 2,020 | J8N | D | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6qn6 | 2.25 | 2,020 | J8Q | A | 302 | kd | = | 1.3 | nM | -8.886057 | BindingDB | Kd=1.3nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1 | 426.991 | 3.8521 | 89.26 | 9 | 27 | 2 | 4 | 0.470358 |
6qn6 | 2.25 | 2,020 | J8Q | B | 302 | kd | = | 1.3 | nM | -8.886057 | BindingDB | Kd=1.3nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1 | 426.991 | 3.8521 | 89.26 | 9 | 27 | 2 | 4 | 0.470358 |
6qn6 | 2.25 | 2,020 | J8Q | C | 302 | kd | = | 1.3 | nM | -8.886057 | BindingDB | Kd=1.3nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1 | 426.991 | 3.8521 | 89.26 | 9 | 27 | 2 | 4 | 0.470358 |
6qn6 | 2.25 | 2,020 | J8Q | D | 302 | kd | = | 1.3 | nM | -8.886057 | BindingDB | Kd=1.3nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1 | 426.991 | 3.8521 | 89.26 | 9 | 27 | 2 | 4 | 0.470358 |
6qng | 1.67 | 2,020 | J95 | A | 302 | kd | = | 10,000 | nM | -5 | BindingDB | Kd=10000nM | O43570 | Carbonic anhydrase 12 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1 | 387.933 | 3.2619 | 101.29 | 7 | 25 | 3 | 4 | 0.624653 |
6qng | 1.67 | 2,020 | J95 | B | 302 | kd | = | 10,000 | nM | -5 | BindingDB | Kd=10000nM | O43570 | Carbonic anhydrase 12 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1 | 387.933 | 3.2619 | 101.29 | 7 | 25 | 3 | 4 | 0.624653 |
6qng | 1.67 | 2,020 | J95 | C | 302 | kd | = | 10,000 | nM | -5 | BindingDB | Kd=10000nM | O43570 | Carbonic anhydrase 12 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1 | 387.933 | 3.2619 | 101.29 | 7 | 25 | 3 | 4 | 0.624653 |
6qng | 1.67 | 2,020 | J95 | D | 302 | kd | = | 10,000 | nM | -5 | BindingDB | Kd=10000nM | O43570 | Carbonic anhydrase 12 | CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCC1 | 387.933 | 3.2619 | 101.29 | 7 | 25 | 3 | 4 | 0.624653 |
6qnl | 1.53 | 2,020 | J92 | A | 302 | kd | = | 0.005 | nM | -11.30103 | BindingDB | Kd=0.005000nM | O43570 | Carbonic anhydrase 12 | COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1 | 448.994 | 3.0952 | 115.56 | 8 | 28 | 2 | 6 | 0.46596 |
6qnl | 1.53 | 2,020 | J92 | B | 302 | kd | = | 0.005 | nM | -11.30103 | BindingDB | Kd=0.005000nM | O43570 | Carbonic anhydrase 12 | COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1 | 448.994 | 3.0952 | 115.56 | 8 | 28 | 2 | 6 | 0.46596 |
6qnl | 1.53 | 2,020 | J92 | C | 302 | kd | = | 0.005 | nM | -11.30103 | BindingDB | Kd=0.005000nM | O43570 | Carbonic anhydrase 12 | COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1 | 448.994 | 3.0952 | 115.56 | 8 | 28 | 2 | 6 | 0.46596 |
6qnl | 1.53 | 2,020 | J92 | D | 302 | kd | = | 0.005 | nM | -11.30103 | BindingDB | Kd=0.005000nM | O43570 | Carbonic anhydrase 12 | COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1 | 448.994 | 3.0952 | 115.56 | 8 | 28 | 2 | 6 | 0.46596 |
6qot | 1.62 | 2,020 | 6SD | A | 301 | kd | = | 0.17 | mM | -3.769551 | MOAD | Kd=0.17mM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1ccc(-c2cc(N)[nH]n2)cc1 | 189.218 | 1.6675 | 63.93 | 2 | 14 | 2 | 3 | 0.754795 |
6qot | 1.62 | 2,020 | 6SD | B | 301 | kd | = | 0.17 | mM | -3.769551 | MOAD | Kd=0.17mM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1ccc(-c2cc(N)[nH]n2)cc1 | 189.218 | 1.6675 | 63.93 | 2 | 14 | 2 | 3 | 0.754795 |
6qp0 | 2.409 | 2,019 | ADP | A | 501 | kd | = | 1 | uM | -6 | MOAD | Kd=1.0uM | G0SHI1 | Putative chromatin binding protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
6qqq | 1.85 | 2,019 | JDE | A | 301 | kd | = | 6.7 | uM | -5.173925 | MOAD | Kd=6.7uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1cc(COC(=O)c2cn[nH]c2)cc(-c2cccnc2)c1 | 309.325 | 2.8373 | 77.1 | 5 | 23 | 1 | 5 | 0.733312 |
6qqq | 1.85 | 2,019 | JDE | B | 302 | kd | = | 6.7 | uM | -5.173925 | MOAD | Kd=6.7uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1cc(COC(=O)c2cn[nH]c2)cc(-c2cccnc2)c1 | 309.325 | 2.8373 | 77.1 | 5 | 23 | 1 | 5 | 0.733312 |
6qqs | 1.76 | 2,020 | JCZ | A | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | Nc1cc(-c2ccc3cc[nH]c3c2)n[nH]1 | 198.229 | 2.1402 | 70.49 | 1 | 15 | 3 | 2 | 0.560243 |
6qqs | 1.76 | 2,020 | JCZ | B | 301 | kd | = | 110 | uM | -3.958607 | MOAD | Kd=110.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | Nc1cc(-c2ccc3cc[nH]c3c2)n[nH]1 | 198.229 | 2.1402 | 70.49 | 1 | 15 | 3 | 2 | 0.560243 |
6qqt | 1.673 | 2,019 | JCH | A | 301 | kd | = | 59 | uM | -4.229148 | MOAD | Kd=59.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1ccc(Cn2ccc3ccc(-c4cc(N)[nH]n4)cc32)cc1 | 318.38 | 3.6705 | 68.86 | 4 | 24 | 2 | 4 | 0.603009 |
6qqt | 1.673 | 2,019 | JCH | B | 301 | kd | = | 59 | uM | -4.229148 | MOAD | Kd=59.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1ccc(Cn2ccc3ccc(-c4cc(N)[nH]n4)cc32)cc1 | 318.38 | 3.6705 | 68.86 | 4 | 24 | 2 | 4 | 0.603009 |
6qqu | 1.59 | 2,019 | JF8 | A | 301 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3cc[nH]c3c2)n[nH]c1N | 223.239 | 2.01188 | 94.28 | 1 | 17 | 3 | 3 | 0.588536 |
6qqu | 1.59 | 2,019 | JF8 | B | 301 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3cc[nH]c3c2)n[nH]c1N | 223.239 | 2.01188 | 94.28 | 1 | 17 | 3 | 3 | 0.588536 |
6qqv | 1.712 | 2,019 | JEW | A | 301 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1ccccc1Cn1ccc2ccc(-c3cc(N)[nH]n3)cc21 | 313.364 | 3.53358 | 83.42 | 3 | 24 | 2 | 4 | 0.606603 |
6qqv | 1.712 | 2,019 | JEW | B | 303 | kd | = | 12 | uM | -4.920819 | MOAD | Kd=12.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1ccccc1Cn1ccc2ccc(-c3cc(N)[nH]n3)cc21 | 313.364 | 3.53358 | 83.42 | 3 | 24 | 2 | 4 | 0.606603 |
6qqw | 1.8 | 2,019 | JDQ | A | 301 | kd | = | 19 | uM | -4.721246 | MOAD | Kd=19.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | Nc1cc(-c2ccc3ccn(Cc4ccccc4)c3c2)n[nH]1 | 288.354 | 3.6619 | 59.63 | 3 | 22 | 2 | 3 | 0.604102 |
6qqw | 1.8 | 2,019 | JDQ | B | 301 | kd | = | 19 | uM | -4.721246 | MOAD | Kd=19.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | Nc1cc(-c2ccc3ccn(Cc4ccccc4)c3c2)n[nH]1 | 288.354 | 3.6619 | 59.63 | 3 | 22 | 2 | 3 | 0.604102 |
6qqy | 1.49 | 2,020 | JD2 | A | 301 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccccn4)c3c2)n[nH]c1N | 314.352 | 2.92858 | 96.31 | 3 | 24 | 2 | 5 | 0.607367 |
6qqy | 1.49 | 2,020 | JD2 | B | 301 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccccn4)c3c2)n[nH]c1N | 314.352 | 2.92858 | 96.31 | 3 | 24 | 2 | 5 | 0.607367 |
6qqz | 1.702 | 2,019 | JEB | A | 301 | kd | = | 0.18 | uM | -6.744727 | MOAD | Kd=0.18uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4cccnc4)c3c2)n[nH]c1N | 314.352 | 2.92858 | 96.31 | 3 | 24 | 2 | 5 | 0.607367 |
6qqz | 1.702 | 2,019 | JEB | B | 301 | kd | = | 0.18 | uM | -6.744727 | MOAD | Kd=0.18uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4cccnc4)c3c2)n[nH]c1N | 314.352 | 2.92858 | 96.31 | 3 | 24 | 2 | 5 | 0.607367 |
6qr0 | 1.59 | 2,019 | JFB | A | 301 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccncc4)c3c2)n[nH]c1N | 314.352 | 2.92858 | 96.31 | 3 | 24 | 2 | 5 | 0.607367 |
6qr0 | 1.59 | 2,019 | JFB | B | 301 | kd | = | 0.12 | uM | -6.920819 | MOAD | Kd=0.12uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccncc4)c3c2)n[nH]c1N | 314.352 | 2.92858 | 96.31 | 3 | 24 | 2 | 5 | 0.607367 |
6qr1 | 1.67 | 2,019 | JFT | A | 301 | kd | = | 8.5 | uM | -5.070581 | MOAD | Kd=8.5uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(N)n[nH]c1-c1ccc2c(Cl)cn(Cc3cccnc3)c2c1 | 348.797 | 3.58198 | 96.31 | 3 | 25 | 2 | 5 | 0.590999 |
6qr1 | 1.67 | 2,019 | JFT | B | 301 | kd | = | 8.5 | uM | -5.070581 | MOAD | Kd=8.5uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(N)n[nH]c1-c1ccc2c(Cl)cn(Cc3cccnc3)c2c1 | 348.797 | 3.58198 | 96.31 | 3 | 25 | 2 | 5 | 0.590999 |
6qr2 | 1.55 | 2,019 | JQB | A | 301 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccc[nH]c4=O)c3c2)n[nH]c1N | 330.351 | 2.22188 | 116.28 | 3 | 25 | 3 | 5 | 0.533749 |
6qr2 | 1.55 | 2,019 | JQB | B | 301 | kd | = | 3.2 | uM | -5.49485 | MOAD | Kd=3.2uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccc[nH]c4=O)c3c2)n[nH]c1N | 330.351 | 2.22188 | 116.28 | 3 | 25 | 3 | 5 | 0.533749 |
6qr3 | 1.614 | 2,019 | JE8 | A | 301 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | C[N@@H+]1CCC[C@H](Cn2ccc3ccc(-c4n[nH]c(N)c4C#N)cc32)C1 | 335.435 | 1.40998 | 87.86 | 3 | 25 | 3 | 4 | 0.676116 |
6qr3 | 1.614 | 2,019 | JE8 | B | 301 | kd | = | 0.36 | uM | -6.443697 | MOAD | Kd=0.36uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | C[N@@H+]1CCC[C@H](Cn2ccc3ccc(-c4n[nH]c(N)c4C#N)cc32)C1 | 335.435 | 1.40998 | 87.86 | 3 | 25 | 3 | 4 | 0.676116 |
6qr4 | 1.52 | 2,019 | JD8 | A | 301 | kd | = | 0.59 | uM | -6.229148 | MOAD | Kd=0.59uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | C[N@@H+]1CCCC[C@@H]1Cn1ccc2ccc(-c3n[nH]c(N)c3C#N)cc21 | 335.435 | 1.55248 | 87.86 | 3 | 25 | 3 | 4 | 0.678496 |
6qr4 | 1.52 | 2,019 | JD8 | B | 301 | kd | = | 0.59 | uM | -6.229148 | MOAD | Kd=0.59uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | C[N@@H+]1CCCC[C@@H]1Cn1ccc2ccc(-c3n[nH]c(N)c3C#N)cc21 | 335.435 | 1.55248 | 87.86 | 3 | 25 | 3 | 4 | 0.678496 |
6qr5 | 1.81 | 2,020 | JFH | A | 301 | kd | = | 0.49 | uM | -6.309804 | MOAD | Kd=0.49uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | Nc1cc(-c2ccc3ccn(Cc4ccc(C[NH+]5CCCC5)cc4)c3c2)n[nH]1 | 372.496 | 2.8406 | 64.07 | 5 | 28 | 3 | 3 | 0.50438 |
6qr5 | 1.81 | 2,020 | JFH | B | 301 | kd | = | 0.49 | uM | -6.309804 | MOAD | Kd=0.49uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | Nc1cc(-c2ccc3ccn(Cc4ccc(C[NH+]5CCCC5)cc4)c3c2)n[nH]1 | 372.496 | 2.8406 | 64.07 | 5 | 28 | 3 | 3 | 0.50438 |
6qr6 | 1.71 | 2,020 | JCK | A | 301 | kd | = | 0.027 | uM | -7.568636 | MOAD | Kd=0.027uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccc(C[NH+]5CCCC5)cc4)c3c2)n[nH]c1N | 397.506 | 2.71228 | 87.86 | 5 | 30 | 3 | 4 | 0.48382 |
6qr6 | 1.71 | 2,020 | JCK | B | 301 | kd | = | 0.027 | uM | -7.568636 | MOAD | Kd=0.027uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccc(C[NH+]5CCCC5)cc4)c3c2)n[nH]c1N | 397.506 | 2.71228 | 87.86 | 5 | 30 | 3 | 4 | 0.48382 |
6qr7 | 2.03 | 2,019 | JEK | A | 301 | kd | = | 70 | nM | -7.154902 | MOAD | Kd=70.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccc(C[NH+]5CCCCC5)cc4)c3c2)n[nH]c1N | 411.533 | 3.10238 | 87.86 | 5 | 31 | 3 | 4 | 0.471519 |
6qr7 | 2.03 | 2,019 | JEK | B | 301 | kd | = | 70 | nM | -7.154902 | MOAD | Kd=70.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccc(C[NH+]5CCCCC5)cc4)c3c2)n[nH]c1N | 411.533 | 3.10238 | 87.86 | 5 | 31 | 3 | 4 | 0.471519 |
6qr8 | 2.15 | 2,020 | JDH | A | 301 | kd | = | 0.073 | uM | -7.136677 | MOAD | Kd=0.073uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | C[NH+]1CCN(Cc2ccc(Cn3ccc4ccc(-c5n[nH]c(N)c5C#N)cc43)cc2)CC1 | 426.548 | 1.86388 | 91.1 | 5 | 32 | 3 | 5 | 0.454369 |
6qr8 | 2.15 | 2,020 | JDH | B | 301 | kd | = | 0.073 | uM | -7.136677 | MOAD | Kd=0.073uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | C[NH+]1CCN(Cc2ccc(Cn3ccc4ccc(-c5n[nH]c(N)c5C#N)cc43)cc2)CC1 | 426.548 | 1.86388 | 91.1 | 5 | 32 | 3 | 5 | 0.454369 |
6qr9 | 2.42 | 2,019 | JEE | A | 301 | kd | = | 190 | nM | -6.721246 | MOAD | Kd=190.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccc(C[NH+]5CCOCC5)cc4)c3c2)n[nH]c1N | 413.505 | 1.94868 | 97.09 | 5 | 31 | 3 | 5 | 0.465872 |
6qr9 | 2.42 | 2,019 | JEE | B | 301 | kd | = | 190 | nM | -6.721246 | MOAD | Kd=190.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(Cc4ccc(C[NH+]5CCOCC5)cc4)c3c2)n[nH]c1N | 413.505 | 1.94868 | 97.09 | 5 | 31 | 3 | 5 | 0.465872 |
6qra | 1.71 | 2,019 | JDK | A | 301 | kd | = | 710 | nM | -6.148742 | MOAD | Kd=710.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | Nc1cc(-c2ccc3ccn(Cc4ccc(C[NH+]5CCCCC5)cc4)c3c2)n[nH]1 | 386.523 | 3.2307 | 64.07 | 5 | 29 | 3 | 3 | 0.493056 |
6qra | 1.71 | 2,019 | JDK | B | 301 | kd | = | 710 | nM | -6.148742 | MOAD | Kd=710.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | Nc1cc(-c2ccc3ccn(Cc4ccc(C[NH+]5CCCCC5)cc4)c3c2)n[nH]1 | 386.523 | 3.2307 | 64.07 | 5 | 29 | 3 | 3 | 0.493056 |
6qrb | 1.66 | 2,020 | JEQ | A | 301 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(C[C@@H]4CCC[N@@H+](Cc5ccccc5)C4)c3c2)n[nH]c1N | 411.533 | 2.98038 | 87.86 | 5 | 31 | 3 | 4 | 0.471756 |
6qrb | 1.66 | 2,020 | JEQ | B | 301 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | N#Cc1c(-c2ccc3ccn(C[C@H]4CCC[N@H+](Cc5ccccc5)C4)c3c2)n[nH]c1N | 411.533 | 2.98038 | 87.86 | 5 | 31 | 3 | 4 | 0.471756 |
6qrc | 1.73 | 2,019 | JFE | A | 301 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1cccc(Cn2ccc3ccc(-c4cc(N)[nH]n4)cc32)c1 | 318.38 | 3.6705 | 68.86 | 4 | 24 | 2 | 4 | 0.603009 |
6qrc | 1.73 | 2,019 | JFE | B | 302 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1cccc(Cn2ccc3ccc(-c4cc(N)[nH]n4)cc32)c1 | 318.38 | 3.6705 | 68.86 | 4 | 24 | 2 | 4 | 0.603009 |
6qrd | 1.75 | 2,019 | JEH | A | 303 | kd | = | 100 | nM | -7 | MOAD | Kd=100.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | CC(C)[NH+]1CCN(Cc2ccc(Cn3ccc4ccc(-c5n[nH]c(N)c5C#N)cc43)cc2)CC1 | 454.602 | 2.64248 | 91.1 | 6 | 34 | 3 | 5 | 0.417757 |
6qrd | 1.75 | 2,019 | JEH | B | 302 | kd | = | 100 | nM | -7 | MOAD | Kd=100.0nM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | CC(C)[NH+]1CCN(Cc2ccc(Cn3ccc4ccc(-c5n[nH]c(N)c5C#N)cc43)cc2)CC1 | 454.602 | 2.64248 | 91.1 | 6 | 34 | 3 | 5 | 0.417757 |
6qre | 1.93 | 2,019 | JCQ | A | 301 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1cccc(COC(=O)c2cn[nH]c2)c1 | 232.239 | 1.7753 | 64.21 | 4 | 17 | 1 | 4 | 0.81586 |
6qre | 1.93 | 2,019 | JCQ | B | 301 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1cccc(COC(=O)c2cn[nH]c2)c1 | 232.239 | 1.7753 | 64.21 | 4 | 17 | 1 | 4 | 0.81586 |
6qre | 1.93 | 2,019 | JCQ | B | 302 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1cccc(COC(=O)c2cn[nH]c2)c1 | 232.239 | 1.7753 | 64.21 | 4 | 17 | 1 | 4 | 0.81586 |
6qre | 1.93 | 2,019 | JCQ | B | 303 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COc1cccc(COC(=O)c2cn[nH]c2)c1 | 232.239 | 1.7753 | 64.21 | 4 | 17 | 1 | 4 | 0.81586 |
6qrf | 1.86 | 2,019 | JF5 | A | 303 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | O=C(OCc1ccccc1)c1cn[nH]c1 | 202.213 | 1.7667 | 54.98 | 3 | 15 | 1 | 3 | 0.771464 |
6qrf | 1.86 | 2,019 | JF5 | A | 301 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | O=C(OCc1ccccc1)c1cn[nH]c1 | 202.213 | 1.7667 | 54.98 | 3 | 15 | 1 | 3 | 0.771464 |
6qrf | 1.86 | 2,019 | JF5 | A | 302 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | O=C(OCc1ccccc1)c1cn[nH]c1 | 202.213 | 1.7667 | 54.98 | 3 | 15 | 1 | 3 | 0.771464 |
6qrf | 1.86 | 2,019 | JF5 | B | 301 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | O=C(OCc1ccccc1)c1cn[nH]c1 | 202.213 | 1.7667 | 54.98 | 3 | 15 | 1 | 3 | 0.771464 |
6qrg | 1.84 | 2,019 | JET | A | 301 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COC(=O)COc1cccc(COC(=O)c2cn[nH]c2)c1 | 290.275 | 1.3185 | 90.51 | 6 | 21 | 1 | 6 | 0.806793 |
6qrg | 1.84 | 2,019 | JET | B | 302 | kd | = | 10 | uM | -5 | MOAD | Kd=10.0uM | B1MDI3,B1MDI3 | tRNA (guanine-N(1)-)-methyltransferase,tRNA (guanine-N(1)-)-methyltransferase | COC(=O)COc1cccc(COC(=O)c2cn[nH]c2)c1 | 290.275 | 1.3185 | 90.51 | 6 | 21 | 1 | 6 | 0.806793 |
6qrl | 1.84 | 2,020 | C2E | A | 401 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q9ABT2 | Hybrid kinase | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
6qrl | 1.84 | 2,020 | C2E | B | 401 | kd | = | 1.5 | uM | -5.823909 | MOAD | Kd=1.5uM | Q9ABT2 | Hybrid kinase | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 688.4 | -4.3122 | 355.28 | 2 | 46 | 6 | 22 | 0.10841 |
6qs5 | 1.961 | 2,019 | JGB | A | 401 | ic50 | = | 0.57 | uM | -6.244125 | MOAD | ic50=0.57uM | P28523 | Casein kinase II subunit alpha | N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O | 204.185 | 0.49008 | 107.34 | 2 | 15 | 3 | 4 | 0.369813 |
6qtg | 2.7 | 2,020 | JH8 | A | 501 | kd | = | 0.77 | nM | -9.113509 | BindingDB | Kd=0.770000nM | P49336 | Cyclin-dependent kinase 8 | CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1 | 356.429 | 3.8535 | 51.02 | 4 | 27 | 0 | 4 | 0.557956 |
6qtj | 2.48 | 2,020 | JHK | A | 501 | ic50 | = | 1.8 | nM | -8.744727 | MOAD | ic50=1.8nM | P49336 | Cyclin-dependent kinase 8 | CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccncc34)cc2)cn1 | 357.417 | 3.2485 | 63.91 | 4 | 27 | 0 | 5 | 0.562369 |
6qu7 | 1.52 | 2,019 | JJE | A | 403 | ic50 | = | 4.17 | nM | -8.379864 | BindingDB | IC50=4.17nM | Q02127 | Dihydroorotate dehydrogenase (quinone), mitochondrial | CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O | 520.842 | 4.0597 | 98.38 | 7 | 35 | 2 | 7 | 0.457908 |
6qut | 1.96 | 2,020 | J8N | A | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790 | Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6qut | 1.96 | 2,020 | J8N | B | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6qut | 1.96 | 2,020 | J8N | C | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6qut | 1.96 | 2,020 | J8N | C | 303 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6qut | 1.96 | 2,020 | J8N | D | 302 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6qut | 1.96 | 2,020 | J8N | D | 303 | kd | = | 2 | nM | -8.69897 | BindingDB | Kd=2.0nM | Q16790,Q16790 | Carbonic anhydrase 9,Carbonic anhydrase 9 | NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl | 400.909 | 2.2508 | 109.49 | 7 | 25 | 3 | 5 | 0.617302 |
6quv | 1.475 | 2,019 | JJN | B | 201 | kd | = | 1 | mM | -3 | MOAD | Kd=1.0mM | P01116,P01116 | GTPase KRas,GTPase KRas | C[N@H+]1CC[C@](C)([C@]23NC(=O)c4ccccc4[C@H]2c2ccccc2N3)CC1 | 348.47 | 1.9985 | 45.57 | 1 | 26 | 3 | 2 | 0.738133 |
6qva | 2.05 | 2,019 | 9PI | A | 605 | ic50 | ~ | 1 | uM | -6 | MOAD | ic50~1.0uM | Q8KE09 | CHAD domain | O=P([O-])([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-] | 726.738 | -6.9446 | 481.13 | 16 | 37 | 0 | 28 | 0.133269 |
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