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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1njj | 2.45 | 2,003 | ORX | C | 604 | kd | = | 0.27 | mM | -3.568636 | MOAD | Kd=0.27mM | Q9TZZ6,Q9TZZ6 | ornithine decarboxylase,ornithine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(C[NH2+][C@H](CCC[NH3+])C(=O)[O-])c1O | 362.299 | -4.35508 | 189.92 | 10 | 24 | 3 | 8 | 0.347703 |
1njj | 2.45 | 2,003 | ORX | D | 426 | kd | = | 0.27 | mM | -3.568636 | MOAD | Kd=0.27mM | Q9TZZ6,Q9TZZ6 | ornithine decarboxylase,ornithine decarboxylase | Cc1ncc(COP(=O)([O-])[O-])c(C[NH2+][C@@H](CCC[NH3+])C(=O)[O-])c1O | 362.299 | -4.35508 | 189.92 | 10 | 24 | 3 | 8 | 0.347703 |
1njs | 1.98 | 2,003 | KEU | B | 610 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P22102 | Phosphoribosylglycinamide formyltransferase | Nc1nc(N)c(CCC[C@H](c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)C(O)(O)C(F)(F)F)c(=O)[nH]1 | 543.455 | -2.3376 | 247.61 | 12 | 38 | 6 | 11 | 0.154805 |
1njs | 1.98 | 2,003 | KEU | A | 510 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | P22102 | Phosphoribosylglycinamide formyltransferase | Nc1nc(N)c(CCC[C@H](c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)C(O)(O)C(F)(F)F)c(=O)[nH]1 | 543.455 | -2.3376 | 247.61 | 12 | 38 | 6 | 11 | 0.154805 |
1nki | 0.95 | 2,004 | PPF | A | 5001 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | Q9I4K6,Q9I4K6 | probable fosfomycin resistance protein,probable fosfomycin resistance protein | O=C([O-])P(=O)([O-])[O-] | 122.98 | -2.7566 | 103.32 | 1 | 7 | 0 | 5 | 0.351121 |
1nki | 0.95 | 2,004 | PPF | B | 5002 | kd | = | 0.2 | uM | -6.69897 | MOAD | Kd=0.2uM | Q9I4K6,Q9I4K6 | probable fosfomycin resistance protein,probable fosfomycin resistance protein | O=C([O-])P(=O)([O-])[O-] | 122.98 | -2.7566 | 103.32 | 1 | 7 | 0 | 5 | 0.351121 |
1nl5 | 2.1 | 2,003 | GLC-GLC | B | 1-2 | kd | = | 6 | nM | -8.221849 | MOAD | Kd=6.0nM | P0AEX9 | Maltose-binding periplasmic protein | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
1nl9 | 2.4 | 2,003 | 989 | A | 322 | ki | = | 631 | nM | -6.199971 | BindingDB | Ki=631nM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)NC(C)=O | 531.565 | 0.9715 | 158.77 | 11 | 39 | 2 | 7 | 0.275498 |
1nli | 1.93 | 2,003 | ADE | A | 248 | kd | = | 260 | uM | -3.585027 | MOAD | Kd=260.0uM | P09989 | Ribosome-inactivating protein alpha-trichosanthin | Nc1ncnc2[nH]cnc12 | 135.13 | -0.0649 | 80.48 | 0 | 10 | 2 | 4 | 0.529676 |
1nm6 | 1.8 | 2,003 | L86 | A | 247 | ki | = | 0.09 | nM | -10.045757 | MOAD | Ki=0.09nM | P00734 | thrombin | O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCC[NH2+]CCc2ccccc2CN1 | 511.07 | 0.3093 | 109.24 | 2 | 36 | 4 | 5 | 0.397594 |
1nmk | 2.1 | 2,003 | SFM | A | 166 | ic50 | = | 5.7 | nM | -8.244125 | MOAD | ic50=5.7nM | P62937,P62937 | Peptidyl-prolyl cis-trans isomerase A,Peptidyl-prolyl cis-trans isomerase A | CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](/C(C)=C/CO)CC=CC=C[C@H](O)[C@H](C)[C@H]1O | 740.895 | 1.7657 | 214.83 | 8 | 53 | 7 | 11 | 0.150692 |
1nmk | 2.1 | 2,003 | SFM | B | 201 | ic50 | = | 5.7 | nM | -8.244125 | MOAD | ic50=5.7nM | P62937,P62937 | Peptidyl-prolyl cis-trans isomerase A,Peptidyl-prolyl cis-trans isomerase A | CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](/C(C)=C/CO)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O | 740.895 | 1.7657 | 214.83 | 8 | 53 | 7 | 11 | 0.150692 |
1nnb | 2.8 | 1,994 | DAN | A | 500 | ic50 | = | 13,000 | nM | -4.886057 | BindingDB | IC50=13000nM | P03472 | NEURAMINIDASE | 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 |
1nnk | 1.85 | 2,003 | CE2 | A | 454 | ic50 | = | 3.5 | uM | -5.455932 | MOAD | ic50=3.5uM | P19491 | Glutamate receptor 2 | CC(C)(C)c1onc(O)c1C[C@H]([NH3+])C(=O)[O-] | 228.248 | -1.4194 | 114.03 | 3 | 16 | 2 | 5 | 0.658653 |
1nnu | 2.5 | 2,003 | TCT | A | 500 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | Q9BH77,Q9BH77 | enoyl-acyl carrier reductase,enoyl-acyl carrier reductase | Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1 | 286.714 | 4.6967 | 49.69 | 2 | 20 | 2 | 3 | 0.717901 |
1nnu | 2.5 | 2,003 | TCT | B | 600 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | Q9BH77,Q9BH77 | enoyl-acyl carrier reductase,enoyl-acyl carrier reductase | Oc1ccc2cc(Oc3ccc(Cl)cc3O)ccc2c1 | 286.714 | 4.6967 | 49.69 | 2 | 20 | 2 | 3 | 0.717901 |
1nny | 2.4 | 2,003 | 515 | A | 322 | ki | = | 20 | nM | -7.69897 | BindingDB | Ki=20nM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | CC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)[O-])c2ccccc2C(=O)[O-])c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)[O-] | 716.723 | 1.5473 | 208.13 | 15 | 53 | 2 | 10 | 0.118016 |
1no6 | 2.4 | 2,003 | 794 | A | 322 | kd | = | 26,000 | nM | -4.585027 | BindingDB | Ki=39000nM,Kd=26000nM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | O=C([O-])C(=O)N(c1ccccc1C(=O)[O-])c1cccc2ccccc12 | 333.299 | 0.6179 | 100.57 | 3 | 25 | 0 | 5 | 0.654047 |
1noi | 2.5 | 1,996 | NTZ | C | 998 | ki | = | 700 | uM | -3.154902 | MOAD | Ki=700.0uM | P00489 | GLYCOGEN PHOSPHORYLASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1noi | 2.5 | 1,996 | NTZ | D | 998 | ki | = | 700 | uM | -3.154902 | MOAD | Ki=700.0uM | P00489 | GLYCOGEN PHOSPHORYLASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1noi | 2.5 | 1,996 | NTZ | B | 998 | ki | = | 700 | uM | -3.154902 | MOAD | Ki=700.0uM | P00489 | GLYCOGEN PHOSPHORYLASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1noi | 2.5 | 1,996 | NTZ | A | 998 | ki | = | 700 | uM | -3.154902 | MOAD | Ki=700.0uM | P00489 | GLYCOGEN PHOSPHORYLASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1noj | 2.4 | 1,996 | NTZ | A | 998 | ki | = | 700 | uM | -3.154902 | MOAD | Ki=700.0uM | P00489 | GLYCOGEN PHOSPHORYLASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1nok | 2.4 | 1,996 | NTZ | A | 998 | ki | = | 700 | uM | -3.154902 | MOAD | Ki=700.0uM | P00489 | GLYCOGEN PHOSPHORYLASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nnnn21 | 202.17 | -3.0247 | 124.52 | 1 | 14 | 4 | 8 | 0.381582 |
1nox | 1.59 | 1,997 | FMN | A | 300 | kd | = | 90 | nM | -7.045757 | MOAD | Kd=90.0nM | Q60049 | NADH OXIDASE | 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 |
1np0 | 2.5 | 2,003 | NGT | A | 557 | ki | = | 190 | nM | -6.721246 | BindingDB | Ki=190nM | P07686,P07686,P07686 | Beta-hexosaminidase subunit beta,Beta-hexosaminidase subunit beta chain B,Beta-hexosaminidase subunit beta chain A | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
1np0 | 2.5 | 2,003 | NGT | B | 558 | ki | = | 190 | nM | -6.721246 | BindingDB | Ki=190nM | P07686,P07686,P07686 | Beta-hexosaminidase subunit beta chain B,Beta-hexosaminidase subunit beta,Beta-hexosaminidase subunit beta chain A | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
1npa | 2.0 | 2,004 | 3NH | A | 100 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P03366,P03366 | POL polyprotein,POL polyprotein | [NH3+][C@@H](O)O[C@@H]1Cc2ccccc2[C@@H]1[C@@H]1C[NH2+][C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1=O | 631.77 | 0.8505 | 158.57 | 12 | 46 | 5 | 7 | 0.185521 |
1npl | 2.0 | 1,998 | MAN-MAN | E | 1-2 | kd | = | 2 | mM | -2.69897 | MOAD | Kd=2.0mM | C0HM45 | PROTEIN (AGGLUTININ) | OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
1npl | 2.0 | 1,998 | MAN-MAN | C | 1-2 | kd | = | 2 | mM | -2.69897 | MOAD | Kd=2.0mM | C0HM45 | PROTEIN (AGGLUTININ) | OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
1npl | 2.0 | 1,998 | MAN-MAN | D | 1-2 | kd | = | 2 | mM | -2.69897 | MOAD | Kd=2.0mM | C0HM45 | PROTEIN (AGGLUTININ) | OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
1npl | 2.0 | 1,998 | MAN-MAN | B | 1-2 | kd | = | 2 | mM | -2.69897 | MOAD | Kd=2.0mM | C0HM45 | PROTEIN (AGGLUTININ) | OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O | 342.297 | -5.3972 | 189.53 | 4 | 23 | 8 | 11 | 0.243258 |
1npv | 2.0 | 2,003 | L27 | A | 479 | ic50 | = | 5.7 | nM | -8.244125 | MOAD | ic50=5.7nM | P03366,P03366 | POL polyprotein,POL polyprotein | O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)NC=C([C@@H]2CNC(=O)c3ccccc32)C1=O)O[C@H]1CCOC1 | 595.696 | 3.4287 | 125.99 | 10 | 44 | 4 | 7 | 0.283066 |
1npw | 2.0 | 2,003 | LGZ | A | 479 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P03366,P03366 | POL polyprotein,POL polyprotein | NC(=O)O[C@@H]1Cc2ccccc2[C@@H]1C1=CN[C@@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)C1=O | 625.722 | 3.7053 | 149.21 | 11 | 46 | 4 | 8 | 0.252128 |
1nq0 | 2.4 | 2,003 | 4HY | A | 500 | ic50 | = | 0.0407 | nM | -10.390406 | BindingDB | IC50=0.0407nM | P10828 | Thyroid hormone receptor beta-1 | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
1nq1 | 2.9 | 2,003 | 4HY | A | 500 | ic50 | = | 0.0407 | nM | -10.390406 | BindingDB | IC50=0.0407nM | P10828 | Thyroid hormone receptor beta-1 | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
1nq2 | 2.4 | 2,003 | 4HY | A | 500 | ic50 | = | 0.0407 | nM | -10.390406 | BindingDB | IC50=0.0407nM | P10828 | Thyroid hormone receptor beta-1 | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
1nq7 | 1.5 | 2,003 | ARL | A | 800 | ki | = | 0.16 | uM | -6.79588 | MOAD | Ki=0.16uM | P45446 | NUCLEAR RECEPTOR ROR-BETA | CC(/C=C/C=C(\C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=C\C(=O)[O-] | 339.499 | 4.9373 | 40.13 | 4 | 25 | 0 | 2 | 0.575776 |
1nqm | 1.7 | 2,003 | BTN | A | 150 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1nqm | 1.7 | 2,003 | BTN | B | 350 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1nqm | 1.7 | 2,003 | BTN | C | 550 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1nqm | 1.7 | 2,003 | BTN | D | 750 | kd | = | 1 | nM | -9 | BindingDB | Kd=1.000000nM | P22629,P22629,P22629,P22629 | Streptavidin,Streptavidin,Streptavidin,Streptavidin | O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 | 243.308 | -0.5379 | 81.26 | 5 | 16 | 2 | 4 | 0.501852 |
1nr6 | 2.1 | 2,003 | DIF | A | 501 | kd | ~ | 50 | uM | -4.30103 | MOAD | Kd~50.0uM | P00179 | CYTOCHROME P450 2C5 | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl | 295.145 | 3.0294 | 52.16 | 4 | 19 | 1 | 3 | 0.942916 |
1nrj | 1.7 | 2,003 | GTP | B | 1001 | kd | = | 38 | nM | -7.420216 | MOAD | Kd=38.0nM | P32916,P36057 | Signal recognition particle receptor alpha subunit homolog,Signal recognition particle receptor beta subunit | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 519.149 | -4.8637 | 310.42 | 8 | 32 | 4 | 18 | 0.237484 |
1nsg | 2.2 | 1,998 | RAD | A | 108 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM,EC50=200nM | P62942,P42345 | FK506-BINDING PROTEIN,FKBP-RAPAMYCIN ASSOCIATED PROTEIN (FRAP) | CCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | 928.214 | 6.5707 | 195.43 | 7 | 66 | 3 | 13 | 0.141122 |
1nt1 | 2.0 | 2,003 | T76 | A | 247 | ki | = | 1.3 | nM | -8.886057 | MOAD | Ki=1.3nM | P00734 | thrombin | O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCN1 | 505.015 | 1.911 | 116.84 | 1 | 35 | 3 | 5 | 0.53988 |
1nuo | 3.1 | 2,003 | 4HY | A | 500 | ic50 | = | 0.0407 | nM | -10.390406 | BindingDB | IC50=0.0407nM | P10828 | Thyroid hormone receptor beta-1 | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
1nv7 | 2.15 | 2,003 | AMP | B | 4337 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636 | Fructose-1,6-Bisphosphatase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1nv7 | 2.15 | 2,003 | AMP | A | 3337 | ic50 | = | 1,300 | nM | -5.886057 | BindingDB | IC50=1300nM | P00636 | Fructose-1,6-Bisphosphatase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
1nvq | 2.0 | 2,003 | UCN | A | 400 | ki | = | 5.6 | nM | -8.251812 | MOAD | Ki=5.6nM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O | 483.548 | 2.8187 | 94.26 | 2 | 36 | 3 | 6 | 0.360003 |
1nvr | 1.8 | 2,003 | STU | A | 400 | ki | = | 7.8 | nM | -8.107905 | MOAD | Ki=7.8nM | O14757 | Serine/threonine-protein kinase Chk1 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 467.549 | 3.3278 | 74.03 | 2 | 35 | 2 | 5 | 0.418357 |
1nvs | 1.8 | 2,003 | UCM | A | 400 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | O14757 | Serine/threonine-protein kinase Chk1 | O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1 | 393.402 | 4.6072 | 65.26 | 0 | 30 | 1 | 5 | 0.390965 |
1nw4 | 2.2 | 2,004 | IMH | F | 306 | kd | = | 0.86 | nM | -9.065502 | MOAD | Kd=0.86nM | Q8I3X4,Q8I3X4 | uridine phosphorylase, putative,uridine phosphorylase, putative | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1nw4 | 2.2 | 2,004 | IMH | E | 305 | kd | = | 0.86 | nM | -9.065502 | MOAD | Kd=0.86nM | Q8I3X4,Q8I3X4 | uridine phosphorylase, putative,uridine phosphorylase, putative | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1nw4 | 2.2 | 2,004 | IMH | A | 301 | kd | = | 0.86 | nM | -9.065502 | MOAD | Kd=0.86nM | Q8I3X4,Q8I3X4 | uridine phosphorylase, putative,uridine phosphorylase, putative | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1nw4 | 2.2 | 2,004 | IMH | B | 302 | kd | = | 0.86 | nM | -9.065502 | MOAD | Kd=0.86nM | Q8I3X4,Q8I3X4 | uridine phosphorylase, putative,uridine phosphorylase, putative | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1nw4 | 2.2 | 2,004 | IMH | C | 303 | kd | = | 0.86 | nM | -9.065502 | MOAD | Kd=0.86nM | Q8I3X4,Q8I3X4 | uridine phosphorylase, putative,uridine phosphorylase, putative | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1nw4 | 2.2 | 2,004 | IMH | D | 304 | kd | = | 0.86 | nM | -9.065502 | MOAD | Kd=0.86nM | Q8I3X4,Q8I3X4 | uridine phosphorylase, putative,uridine phosphorylase, putative | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
1nw5 | 2.05 | 2,003 | SAM | A | 401 | kd | = | 6.1 | uM | -5.21467 | MOAD | Kd=6.1uM | P14751 | MODIFICATION METHYLASE RSRI | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
1nw7 | 2.1 | 2,003 | SAH | A | 401 | kd | = | 8.1 | uM | -5.091515 | MOAD | Kd=8.1uM | P14751 | MODIFICATION METHYLASE RSRI | 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 |
1nyx | 2.65 | 2,003 | DRF | A | 101 | ki | = | 90 | nM | -7.045757 | BindingDB | EC50=575nM,Ki=90nM | P37231 | peroxisome proliferator activated receptor gamma | CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)[O-] | 418.469 | 3.7069 | 71.06 | 9 | 31 | 0 | 6 | 0.527666 |
1nz7 | 2.4 | 2,003 | 901 | A | 322 | ki | = | 76 | nM | -7.119186 | BindingDB | Ki=76nM | P18031 | Protein-tyrosine phosphatase, non-receptor type 1 | CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] | 669.733 | -1.6514 | 228 | 18 | 47 | 3 | 11 | 0.120295 |
1nzl | 1.9 | 2,003 | PRO-ALA | C | 498-505 | kd | = | 0.07 | uM | -7.154902 | MOAD | Kd=0.07uM | P00524 | Tyrosine-protein kinase transforming protein SRC | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-] | 1,135.004 | -7.8761 | 479.71 | 30 | 78 | 8 | 20 | 0.033686 |
1nzq | 2.18 | 2,003 | 162 | H | 248 | ic50 | = | 11 | nM | -7.958607 | MOAD | ic50=11.0nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])cc1C(N)=[NH2+] | 457.555 | -2.4865 | 164.38 | 10 | 33 | 4 | 6 | 0.228663 |
1nzv | 2.1 | 2,003 | PRO-ALA | C | 498-505 | kd | = | 0.4 | uM | -6.39794 | MOAD | Kd=0.4uM | P00524 | Tyrosine-protein kinase transforming protein SRC | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-])C(C)C | 1,106.03 | -5.7502 | 439.58 | 28 | 76 | 8 | 18 | 0.036812 |
1o0d | 2.44 | 2,003 | 163 | H | 248 | ic50 | = | 6.2 | nM | -8.207608 | MOAD | ic50=6.2nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | Cn1c(CNC(=O)c2cccn2C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])ccc1C(N)=[NH2+] | 457.555 | -2.4865 | 164.38 | 10 | 33 | 4 | 6 | 0.228663 |
1o0f | 1.5 | 2,003 | A3P | A | 1301 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P61823 | Ribonuclease pancreatic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1o0f | 1.5 | 2,003 | A3P | B | 1401 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P61823 | Ribonuclease pancreatic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1o0h | 1.2 | 2,003 | ADP | A | 1125 | ki | = | 1.2 | uM | -5.920819 | MOAD | Ki=1.2uM | P61823 | Ribonuclease pancreatic | 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 |
1o0h | 1.2 | 2,003 | ADP | B | 1126 | ki | = | 1.2 | uM | -5.920819 | MOAD | Ki=1.2uM | P61823 | Ribonuclease pancreatic | 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 |
1o0m | 1.5 | 2,003 | U2P | A | 1101 | ki | = | 7.1 | uM | -5.148742 | MOAD | Ki=7.1uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1o0m | 1.5 | 2,003 | U2P | B | 1201 | ki | = | 7.1 | uM | -5.148742 | MOAD | Ki=7.1uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1o0n | 1.5 | 2,003 | U3P | A | 1101 | ki | = | 82 | uM | -4.086186 | MOAD | Ki=82.0uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1o0n | 1.5 | 2,003 | U3P | B | 1201 | ki | = | 82 | uM | -4.086186 | MOAD | Ki=82.0uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
1o0o | 1.2 | 2,003 | A2P | A | 998 | ki | = | 8 | uM | -5.09691 | MOAD | Ki=8.0uM | P61823 | Ribonuclease pancreatic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1o0o | 1.2 | 2,003 | A2P | B | 999 | ki | = | 8 | uM | -5.09691 | MOAD | Ki=8.0uM | P61823 | Ribonuclease pancreatic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1o1s | 2.3 | 2,003 | 1NH | B | 2001 | ki | = | 49 | nM | -7.309804 | MOAD | Ki=49.0nM | Q04631,Q02293 | Protein farnesyltransferase alpha subunit,Protein farnesyltransferase beta subunit | C/C(=C\CO[P@](=O)([O-])OP(=O)([O-])[O-])CC/C=C(\C)COCc1cccc(C(=O)c2ccccc2)c1 | 521.419 | 3.4373 | 148.08 | 14 | 35 | 0 | 9 | 0.207041 |
1o2g | 1.58 | 2,003 | 696 | H | 410 | ki | = | 0.76 | uM | -6.119186 | MOAD | Ki=0.76uM | P00734,P00734 | THROMBIN,THROMBIN | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2c1 | 328.395 | 2.6719 | 87.63 | 3 | 25 | 4 | 1 | 0.344081 |
1o2h | 1.77 | 2,003 | CR3 | A | 246 | ki | = | 0.068 | uM | -7.167491 | MOAD | Ki=0.068uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1 | 336.415 | 2.3263 | 96.86 | 4 | 25 | 4 | 2 | 0.43471 |
1o2i | 1.5 | 2,003 | 655 | A | 246 | ki | = | 0.052 | uM | -7.283997 | MOAD | Ki=0.052uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1 | 337.403 | 1.7213 | 109.75 | 4 | 25 | 4 | 3 | 0.429066 |
1o2j | 1.65 | 2,003 | 656 | A | 246 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P00760 | BETA-TRYPSIN | CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O | 325.392 | 1.4347 | 109.75 | 5 | 24 | 4 | 3 | 0.420053 |
1o2k | 1.63 | 2,003 | 656 | A | 246 | ki | = | 0.12 | uM | -6.920819 | MOAD | Ki=0.12uM | P00760 | BETA-TRYPSIN | CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O | 325.392 | 1.4347 | 109.75 | 5 | 24 | 4 | 3 | 0.420053 |
1o2n | 1.5 | 2,003 | 762 | A | 246 | ki | = | 0.81 | uM | -6.091515 | MOAD | Ki=0.81uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1Cl | 363.828 | 2.7203 | 100.52 | 3 | 26 | 4 | 2 | 0.332326 |
1o2o | 1.63 | 2,003 | 950 | A | 246 | ki | = | 0.44 | uM | -6.356547 | MOAD | Ki=0.44uM | P00760 | BETA-TRYPSIN | CC(C)COc1cccc(-c2nc3cc(C(N)=[NH2+])c(F)cc3[nH]2)c1O | 343.382 | 1.5738 | 109.75 | 5 | 25 | 4 | 3 | 0.416275 |
1o2q | 1.5 | 2,003 | 991 | A | 246 | ki | = | 0.021 | uM | -7.677781 | MOAD | Ki=0.021uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1cc2cc(-c3cccc(OC4CCCC4)c3O)[nH]c2cc1Cl | 370.86 | 2.9797 | 96.86 | 4 | 26 | 4 | 2 | 0.419562 |
1o2s | 1.65 | 2,003 | CR4 | A | 246 | ki | = | 3.4 | uM | -5.468521 | MOAD | Ki=3.4uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3ccccc3O)nc2c1 | 253.285 | 0.3999 | 100.52 | 2 | 19 | 4 | 2 | 0.392591 |
1o2u | 1.41 | 2,003 | 847 | A | 246 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1 | 446.237 | -1.8641 | 180.78 | 6 | 28 | 4 | 6 | 0.252913 |
1o2v | 1.5 | 2,003 | 847 | A | 246 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1 | 446.237 | -1.8641 | 180.78 | 6 | 28 | 4 | 6 | 0.252913 |
1o2w | 1.38 | 2,003 | 847 | A | 246 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1 | 446.237 | -1.8641 | 180.78 | 6 | 28 | 4 | 6 | 0.252913 |
1o2x | 1.46 | 2,003 | 847 | A | 246 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1 | 446.237 | -1.8641 | 180.78 | 6 | 28 | 4 | 6 | 0.252913 |
1o2y | 1.45 | 2,003 | 847 | A | 246 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(Br)c3O)nc2c1 | 446.237 | -1.8641 | 180.78 | 6 | 28 | 4 | 6 | 0.252913 |
1o2z | 1.65 | 2,003 | 312 | A | 246 | ki | = | 0.78 | uM | -6.107905 | MOAD | Ki=0.78uM | P00760 | BETA-TRYPSIN | COc1ccccc1-c1cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c1O | 473.465 | -0.951 | 190.01 | 8 | 35 | 4 | 7 | 0.185897 |
1o30 | 1.55 | 2,003 | 693 | A | 246 | ki | = | 0.17 | uM | -6.769551 | MOAD | Ki=0.17uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4F)c3O)nc2c1 | 461.429 | -0.8205 | 180.78 | 7 | 34 | 4 | 6 | 0.204802 |
1o31 | 1.66 | 2,003 | 801 | A | 246 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1 | 254.273 | -0.2051 | 113.41 | 2 | 19 | 4 | 3 | 0.374201 |
1o32 | 1.78 | 2,003 | 801 | A | 246 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1 | 254.273 | -0.2051 | 113.41 | 2 | 19 | 4 | 3 | 0.374201 |
1o33 | 1.46 | 2,003 | 801 | A | 246 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1 | 254.273 | -0.2051 | 113.41 | 2 | 19 | 4 | 3 | 0.374201 |
1o34 | 1.5 | 2,003 | 801 | A | 246 | ki | = | 1.8 | uM | -5.744727 | MOAD | Ki=1.8uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3ncccc3O)nc2c1 | 254.273 | -0.2051 | 113.41 | 2 | 19 | 4 | 3 | 0.374201 |
1o36 | 1.7 | 2,003 | 607 | A | 246 | ki | = | 1.1 | uM | -5.958607 | MOAD | Ki=1.1uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3O)nc2c1 | 458.454 | -1.3774 | 206.8 | 7 | 34 | 5 | 7 | 0.126352 |
1o37 | 1.45 | 2,003 | 653 | A | 246 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)nc2c1 | 373.46 | 0.8513 | 128.16 | 5 | 28 | 5 | 2 | 0.262703 |
1o38 | 1.38 | 2,003 | 653 | A | 246 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | P00760 | BETA-TRYPSIN | NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC[NH3+])cc(-c4ccccc4)c3O)nc2c1 | 373.46 | 0.8513 | 128.16 | 5 | 28 | 5 | 2 | 0.262703 |
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